REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1jp4_1_A DATA FIRST_RESID 5 DATA SEQUENCE HNVLMRLVAS AYSIAQKAGT IVRCVIAEGD LGIVQKTSAT DLQTKADRMV DATA SEQUENCE QMSICSSLSR KFPKLTIIGE EDLPXXEVDQ ELIEDGQSEE ILKQPCPSQY DATA SEQUENCE SAIKEEDLVV WVDPVDGTKE YTEGLLDNVT VLIGIAYEGK AIAGIINQPY DATA SEQUENCE YNYQAGPDAV LGRTIWGVLG LGAFGFQLKE APAGKHIITT TRSHSNKLVT DATA SEQUENCE DCIAAMNPDN VLRVGGAGNK IIQLIEGKAS AYVFASPGCK KWDTCAPEVI DATA SEQUENCE LHAVGGKLTD IHGNPLQYDK EVKHMNSAGV LAALRNYEYY ASRVPESVKS DATA SEQUENCE ALIP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 H HA 0.000 nan 4.556 nan 0.000 0.296 5 H C 0.000 175.348 175.328 0.033 0.000 0.993 5 H CA 0.000 56.064 56.048 0.026 0.000 1.023 5 H CB 0.000 29.780 29.762 0.031 0.000 1.292 6 N N 0.530 119.244 118.700 0.023 0.000 2.735 6 N HA -0.169 4.572 4.740 0.001 0.000 0.248 6 N C 1.332 176.857 175.510 0.024 0.000 1.083 6 N CA 1.137 54.200 53.050 0.021 0.000 0.703 6 N CB -1.895 36.605 38.487 0.020 0.000 1.005 6 N HN 0.673 nan 8.380 nan 0.000 0.550 7 V N -0.264 119.659 119.914 0.015 0.000 2.261 7 V HA -0.244 3.877 4.120 0.001 0.000 0.246 7 V C 2.340 178.391 176.094 -0.072 0.000 1.047 7 V CA 1.961 64.266 62.300 0.009 0.000 1.015 7 V CB -0.569 31.247 31.823 -0.012 0.000 0.642 7 V HN 0.512 nan 8.190 nan 0.000 0.446 8 L N -0.490 120.678 121.223 -0.092 0.000 1.989 8 L HA -0.165 4.176 4.340 0.001 0.000 0.211 8 L C 2.329 179.139 176.870 -0.100 0.000 1.071 8 L CA 2.197 56.959 54.840 -0.130 0.000 0.749 8 L CB -0.573 41.416 42.059 -0.117 0.000 0.890 8 L HN 0.176 nan 8.230 nan 0.000 0.431 9 M N -0.944 118.629 119.600 -0.045 0.000 2.229 9 M HA -0.123 4.358 4.480 0.001 0.000 0.264 9 M C 2.408 178.675 176.300 -0.055 0.000 1.063 9 M CA 1.381 56.655 55.300 -0.042 0.000 1.114 9 M CB -1.200 31.390 32.600 -0.015 0.000 1.387 9 M HN 0.272 nan 8.290 nan 0.000 0.420 10 R N -0.054 120.441 120.500 -0.009 0.000 2.081 10 R HA -0.144 4.196 4.340 0.001 0.000 0.235 10 R C 2.189 178.520 176.300 0.052 0.000 1.131 10 R CA 1.049 57.198 56.100 0.081 0.000 0.960 10 R CB -0.579 29.854 30.300 0.221 0.000 0.856 10 R HN 0.192 nan 8.270 nan 0.000 0.436 11 L N 0.617 121.696 121.223 -0.239 0.000 2.017 11 L HA -0.146 4.194 4.340 0.001 0.000 0.208 11 L C 2.026 178.745 176.870 -0.253 0.000 1.073 11 L CA 1.646 56.133 54.840 -0.588 0.000 0.745 11 L CB -0.428 41.208 42.059 -0.704 0.000 0.894 11 L HN -0.078 nan 8.230 nan 0.000 0.432 12 V N 0.143 119.957 119.914 -0.167 0.000 2.343 12 V HA -0.290 3.831 4.120 0.001 0.000 0.247 12 V C 2.802 178.814 176.094 -0.138 0.000 1.051 12 V CA 1.644 63.876 62.300 -0.113 0.000 1.036 12 V CB -1.442 30.333 31.823 -0.080 0.000 0.654 12 V HN 0.613 nan 8.190 nan 0.000 0.451 13 A N -0.663 122.063 122.820 -0.157 0.000 1.930 13 A HA -0.183 4.138 4.320 0.001 0.000 0.217 13 A C 2.484 180.048 177.584 -0.033 0.000 1.175 13 A CA 2.179 54.114 52.037 -0.171 0.000 0.627 13 A CB -0.572 18.335 19.000 -0.155 0.000 0.815 13 A HN 0.499 nan 8.150 nan 0.000 0.443 14 S N -0.347 115.379 115.700 0.042 0.000 2.371 14 S HA 0.058 4.529 4.470 0.001 0.000 0.224 14 S C 2.315 176.964 174.600 0.080 0.000 1.029 14 S CA 0.951 59.218 58.200 0.111 0.000 0.978 14 S CB -0.389 62.984 63.200 0.289 0.000 0.833 14 S HN 0.775 nan 8.310 nan 0.000 0.466 15 A N 0.476 123.317 122.820 0.037 0.000 1.978 15 A HA -0.144 4.176 4.320 0.001 0.000 0.220 15 A C 1.894 179.500 177.584 0.036 0.000 1.170 15 A CA 1.563 53.612 52.037 0.020 0.000 0.636 15 A CB -0.917 18.076 19.000 -0.012 0.000 0.810 15 A HN 0.604 nan 8.150 nan 0.000 0.448 16 Y N 1.273 121.521 120.300 -0.087 0.000 2.097 16 Y HA -0.230 4.321 4.550 0.002 0.000 0.282 16 Y C 2.743 178.608 175.900 -0.060 0.000 1.152 16 Y CA 2.101 60.143 58.100 -0.096 0.000 1.136 16 Y CB -0.386 37.939 38.460 -0.226 0.000 0.975 16 Y HN 0.306 nan 8.280 nan 0.000 0.498 17 S N 0.434 116.223 115.700 0.149 0.000 2.383 17 S HA -0.161 4.309 4.470 0.001 0.000 0.227 17 S C 2.029 176.622 174.600 -0.012 0.000 1.026 17 S CA 1.567 59.808 58.200 0.069 0.000 0.981 17 S CB -0.483 62.768 63.200 0.085 0.000 0.818 17 S HN 0.483 nan 8.310 nan 0.000 0.472 18 I N 1.719 122.288 120.570 -0.002 0.000 2.226 18 I HA -0.210 3.960 4.170 0.001 0.000 0.245 18 I C 2.657 178.743 176.117 -0.052 0.000 1.100 18 I CA 1.098 62.389 61.300 -0.015 0.000 1.374 18 I CB -0.422 37.583 38.000 0.008 0.000 1.057 18 I HN 0.271 nan 8.210 nan 0.000 0.413 19 A N 0.094 122.865 122.820 -0.082 0.000 1.930 19 A HA -0.233 4.087 4.320 0.001 0.000 0.217 19 A C 2.249 179.748 177.584 -0.143 0.000 1.175 19 A CA 1.369 53.338 52.037 -0.113 0.000 0.627 19 A CB -0.535 18.385 19.000 -0.133 0.000 0.815 19 A HN 0.461 nan 8.150 nan 0.000 0.443 20 Q N -0.689 118.999 119.800 -0.186 0.000 2.084 20 Q HA -0.234 4.106 4.340 0.001 0.000 0.202 20 Q C 2.135 178.078 176.000 -0.094 0.000 0.978 20 Q CA 1.795 57.504 55.803 -0.157 0.000 0.844 20 Q CB -0.198 28.448 28.738 -0.155 0.000 0.898 20 Q HN 0.613 nan 8.270 nan 0.000 0.426 21 K N 1.067 121.425 120.400 -0.070 0.000 2.097 21 K HA -0.109 4.212 4.320 0.001 0.000 0.206 21 K C 1.849 178.416 176.600 -0.055 0.000 1.049 21 K CA 1.357 57.614 56.287 -0.049 0.000 0.933 21 K CB -0.392 32.088 32.500 -0.033 0.000 0.717 21 K HN 0.166 nan 8.250 nan 0.000 0.442 22 A N 0.330 123.111 122.820 -0.065 0.000 1.908 22 A HA -0.054 4.267 4.320 0.001 0.000 0.218 22 A C 2.456 179.991 177.584 -0.081 0.000 1.181 22 A CA 1.934 53.929 52.037 -0.069 0.000 0.627 22 A CB -1.511 17.445 19.000 -0.074 0.000 0.818 22 A HN 0.507 nan 8.150 nan 0.000 0.445 23 G N -0.458 108.285 108.800 -0.096 0.000 2.440 23 G HA2 -0.264 3.696 3.960 0.001 0.000 0.218 23 G HA3 -0.264 3.696 3.960 0.001 0.000 0.218 23 G C 1.786 176.619 174.900 -0.112 0.000 1.154 23 G CA 2.249 47.279 45.100 -0.118 0.000 0.767 23 G HN 0.752 nan 8.290 nan 0.000 0.552 24 T N -0.235 114.271 114.554 -0.081 0.000 2.788 24 T HA -0.042 4.309 4.350 0.001 0.000 0.268 24 T C 2.385 177.064 174.700 -0.036 0.000 1.044 24 T CA 1.257 63.322 62.100 -0.058 0.000 1.139 24 T CB -0.292 68.553 68.868 -0.039 0.000 0.867 24 T HN 0.274 nan 8.240 nan 0.000 0.454 25 I N 0.860 121.410 120.570 -0.032 0.000 2.252 25 I HA -0.094 4.077 4.170 0.001 0.000 0.245 25 I C 2.750 178.878 176.117 0.018 0.000 1.102 25 I CA 0.747 62.042 61.300 -0.009 0.000 1.385 25 I CB -0.413 37.576 38.000 -0.018 0.000 1.064 25 I HN 0.135 nan 8.210 nan 0.000 0.414 26 V N 0.983 120.893 119.914 -0.008 0.000 2.332 26 V HA -0.279 3.841 4.120 0.001 0.000 0.248 26 V C 2.556 178.755 176.094 0.174 0.000 1.055 26 V CA 1.908 64.235 62.300 0.045 0.000 1.038 26 V CB -0.751 31.033 31.823 -0.065 0.000 0.651 26 V HN 0.383 nan 8.190 nan 0.000 0.450 27 R N -1.055 119.466 120.500 0.034 0.000 2.115 27 R HA -0.139 4.202 4.340 0.001 0.000 0.226 27 R C 2.384 178.759 176.300 0.126 0.000 1.100 27 R CA 1.511 57.653 56.100 0.069 0.000 0.980 27 R CB -0.825 29.391 30.300 -0.140 0.000 0.875 27 R HN 0.587 nan 8.270 nan 0.000 0.445 28 C N 0.494 119.839 119.300 0.074 0.000 2.440 28 C HA -0.026 4.434 4.460 0.001 0.000 0.278 28 C C 2.587 177.626 174.990 0.082 0.000 1.295 28 C CA 0.476 59.532 59.018 0.064 0.000 1.738 28 C CB -0.670 27.092 27.740 0.037 0.000 1.987 28 C HN 0.252 nan 8.230 nan 0.000 0.492 29 V N 1.465 121.447 119.914 0.113 0.000 2.343 29 V HA -0.179 3.942 4.120 0.001 0.000 0.247 29 V C 2.469 178.617 176.094 0.089 0.000 1.051 29 V CA 1.954 64.323 62.300 0.115 0.000 1.036 29 V CB -0.622 31.306 31.823 0.174 0.000 0.654 29 V HN 0.495 nan 8.190 nan 0.000 0.451 30 I N 0.606 121.250 120.570 0.124 0.000 2.226 30 I HA -0.207 3.964 4.170 0.001 0.000 0.245 30 I C 2.700 178.839 176.117 0.038 0.000 1.100 30 I CA 1.977 63.295 61.300 0.030 0.000 1.374 30 I CB -1.538 36.508 38.000 0.077 0.000 1.057 30 I HN 0.319 nan 8.210 nan 0.000 0.413 31 A N 0.415 123.283 122.820 0.079 0.000 1.933 31 A HA -0.184 4.137 4.320 0.001 0.000 0.218 31 A C 2.131 179.736 177.584 0.035 0.000 1.175 31 A CA 1.375 53.448 52.037 0.060 0.000 0.628 31 A CB -0.537 18.505 19.000 0.069 0.000 0.814 31 A HN 0.512 nan 8.150 nan 0.000 0.444 32 E N -1.848 118.371 120.200 0.033 0.000 2.435 32 E HA 0.192 4.543 4.350 0.001 0.000 0.195 32 E C 1.407 178.013 176.600 0.009 0.000 1.029 32 E CA 0.395 56.808 56.400 0.021 0.000 0.865 32 E CB -0.065 29.649 29.700 0.023 0.000 0.833 32 E HN 0.749 nan 8.360 nan 0.000 0.510 33 G N 2.179 110.980 108.800 0.001 0.000 2.268 33 G HA2 -0.266 3.695 3.960 0.001 0.000 0.240 33 G HA3 -0.266 3.695 3.960 0.001 0.000 0.240 33 G C 0.134 175.020 174.900 -0.024 0.000 1.010 33 G CA 0.285 45.374 45.100 -0.017 0.000 0.618 33 G HN 0.330 nan 8.290 nan 0.000 0.516 34 D N 0.746 121.139 120.400 -0.010 0.000 2.412 34 D HA 0.562 5.202 4.640 0.001 0.000 0.224 34 D C 1.314 177.613 176.300 -0.002 0.000 1.093 34 D CA -0.689 53.306 54.000 -0.008 0.000 0.850 34 D CB 0.800 41.601 40.800 0.001 0.000 1.046 34 D HN -0.032 nan 8.370 nan 0.000 0.507 35 L N 3.100 124.314 121.223 -0.016 0.000 2.492 35 L HA 0.269 4.610 4.340 0.001 0.000 0.223 35 L C 1.816 178.705 176.870 0.031 0.000 1.132 35 L CA 0.609 55.450 54.840 0.001 0.000 0.850 35 L CB -0.654 41.376 42.059 -0.048 0.000 0.966 35 L HN 0.795 nan 8.230 nan 0.000 0.454 36 G N 0.843 109.654 108.800 0.018 0.000 2.366 36 G HA2 -0.308 3.653 3.960 0.001 0.000 0.299 36 G HA3 -0.308 3.653 3.960 0.001 0.000 0.299 36 G C 0.341 175.258 174.900 0.029 0.000 1.020 36 G CA 0.094 45.208 45.100 0.023 0.000 1.026 36 G HN 0.327 nan 8.290 nan 0.000 0.512 37 I N -0.354 120.231 120.570 0.025 0.000 2.533 37 I HA 0.231 4.402 4.170 0.001 0.000 0.284 37 I C 0.709 176.843 176.117 0.028 0.000 1.109 37 I CA -0.153 61.166 61.300 0.032 0.000 1.412 37 I CB 1.007 39.022 38.000 0.024 0.000 1.396 37 I HN -0.056 nan 8.210 nan 0.000 0.543 38 V N 6.718 126.653 119.914 0.034 0.000 2.495 38 V HA 0.238 4.358 4.120 0.001 0.000 0.298 38 V C -0.023 176.093 176.094 0.037 0.000 1.031 38 V CA -0.650 61.669 62.300 0.030 0.000 0.871 38 V CB 1.702 33.541 31.823 0.027 0.000 0.988 38 V HN 0.716 nan 8.190 nan 0.000 0.432 39 Q N 4.323 124.144 119.800 0.035 0.000 2.267 39 Q HA 0.372 4.713 4.340 0.001 0.000 0.255 39 Q C 0.162 176.188 176.000 0.043 0.000 0.923 39 Q CA -0.320 55.508 55.803 0.042 0.000 0.925 39 Q CB 1.209 29.969 28.738 0.037 0.000 1.195 39 Q HN 0.714 nan 8.270 nan 0.000 0.417 40 K N 1.120 121.551 120.400 0.052 0.000 2.890 40 K HA 0.062 4.382 4.320 0.001 0.000 0.187 40 K C 1.678 178.311 176.600 0.055 0.000 1.103 40 K CA 0.966 57.284 56.287 0.053 0.000 1.284 40 K CB -0.260 32.276 32.500 0.060 0.000 1.754 40 K HN 0.753 nan 8.250 nan 0.000 0.471 41 T N -1.108 113.484 114.554 0.064 0.000 3.088 41 T HA 0.028 4.379 4.350 0.001 0.000 0.259 41 T C 0.738 175.475 174.700 0.062 0.000 1.122 41 T CA 0.350 62.486 62.100 0.061 0.000 1.095 41 T CB -0.100 68.807 68.868 0.065 0.000 0.930 41 T HN 0.368 nan 8.240 nan 0.000 0.508 42 S N -1.214 114.527 115.700 0.069 0.000 2.643 42 S HA 0.661 5.132 4.470 0.001 0.000 0.266 42 S C 0.912 175.553 174.600 0.068 0.000 1.130 42 S CA -0.378 57.862 58.200 0.068 0.000 0.817 42 S CB 0.763 64.012 63.200 0.081 0.000 1.107 42 S HN 0.346 nan 8.310 nan 0.000 0.471 43 A N 0.786 123.640 122.820 0.056 0.000 2.125 43 A HA 0.121 4.442 4.320 0.001 0.000 0.219 43 A C 1.831 179.448 177.584 0.055 0.000 1.156 43 A CA 1.989 54.054 52.037 0.047 0.000 0.671 43 A CB -1.360 17.659 19.000 0.031 0.000 0.794 43 A HN 1.615 nan 8.150 nan 0.000 0.459 44 T N -3.672 110.930 114.554 0.081 0.000 3.105 44 T HA 0.206 4.557 4.350 0.001 0.000 0.253 44 T C 0.013 174.849 174.700 0.227 0.000 1.047 44 T CA 0.437 62.598 62.100 0.102 0.000 0.944 44 T CB 0.018 68.905 68.868 0.032 0.000 1.016 44 T HN 0.219 nan 8.240 nan 0.000 0.544 45 D N 1.393 121.893 120.400 0.167 0.000 2.460 45 D HA 0.395 5.035 4.640 0.001 0.000 0.268 45 D C -0.447 175.917 176.300 0.107 0.000 1.153 45 D CA -0.583 53.509 54.000 0.154 0.000 0.929 45 D CB -0.098 40.776 40.800 0.124 0.000 1.015 45 D HN 0.347 nan 8.370 nan 0.000 0.502 46 L N 1.203 122.490 121.223 0.106 0.000 2.334 46 L HA 0.575 4.916 4.340 0.001 0.000 0.270 46 L C 0.015 176.928 176.870 0.072 0.000 1.018 46 L CA -0.938 53.951 54.840 0.082 0.000 0.811 46 L CB 1.996 44.105 42.059 0.083 0.000 1.271 46 L HN 0.210 nan 8.230 nan 0.000 0.443 47 Q N 1.203 121.039 119.800 0.059 0.000 2.285 47 Q HA 0.450 4.791 4.340 0.001 0.000 0.269 47 Q C -1.200 174.833 176.000 0.056 0.000 1.030 47 Q CA -0.507 55.323 55.803 0.045 0.000 0.788 47 Q CB 2.583 31.336 28.738 0.026 0.000 1.266 47 Q HN 0.812 nan 8.270 nan 0.000 0.438 48 T N -0.512 114.084 114.554 0.072 0.000 2.927 48 T HA 0.338 4.689 4.350 0.001 0.000 0.286 48 T C 0.883 175.626 174.700 0.071 0.000 1.040 48 T CA -0.658 61.499 62.100 0.095 0.000 1.010 48 T CB 1.449 70.436 68.868 0.199 0.000 1.177 48 T HN 0.715 nan 8.240 nan 0.000 0.546 49 K N -0.043 120.403 120.400 0.077 0.000 2.152 49 K HA -0.108 4.213 4.320 0.001 0.000 0.206 49 K C 2.269 178.902 176.600 0.054 0.000 1.048 49 K CA 1.483 57.803 56.287 0.056 0.000 0.933 49 K CB -0.832 31.701 32.500 0.056 0.000 0.721 49 K HN 0.678 nan 8.250 nan 0.000 0.447 50 A N 1.334 124.211 122.820 0.095 0.000 1.898 50 A HA -0.175 4.146 4.320 0.001 0.000 0.216 50 A C 1.518 179.083 177.584 -0.032 0.000 1.181 50 A CA 2.002 54.062 52.037 0.040 0.000 0.620 50 A CB -0.582 18.443 19.000 0.041 0.000 0.819 50 A HN 0.466 nan 8.150 nan 0.000 0.442 51 D N -0.553 119.825 120.400 -0.035 0.000 2.123 51 D HA -0.147 4.494 4.640 0.001 0.000 0.196 51 D C 2.242 178.507 176.300 -0.058 0.000 0.992 51 D CA 1.481 55.442 54.000 -0.065 0.000 0.833 51 D CB -0.164 40.606 40.800 -0.051 0.000 0.954 51 D HN 0.424 nan 8.370 nan 0.000 0.455 52 R N -0.206 120.275 120.500 -0.031 0.000 2.062 52 R HA 0.042 4.382 4.340 0.001 0.000 0.229 52 R C 2.398 178.679 176.300 -0.032 0.000 1.128 52 R CA 0.980 57.061 56.100 -0.032 0.000 0.960 52 R CB -0.242 30.050 30.300 -0.014 0.000 0.855 52 R HN 0.242 nan 8.270 nan 0.000 0.432 53 M N 0.209 119.797 119.600 -0.020 0.000 2.132 53 M HA -0.140 4.341 4.480 0.001 0.000 0.263 53 M C 2.356 178.638 176.300 -0.032 0.000 1.065 53 M CA 1.367 56.656 55.300 -0.019 0.000 1.122 53 M CB -0.201 32.396 32.600 -0.005 0.000 1.365 53 M HN -0.021 nan 8.290 nan 0.000 0.411 54 V N 0.334 120.222 119.914 -0.043 0.000 2.332 54 V HA -0.311 3.809 4.120 0.001 0.000 0.248 54 V C 2.319 178.377 176.094 -0.060 0.000 1.055 54 V CA 2.087 64.355 62.300 -0.055 0.000 1.038 54 V CB -0.807 30.971 31.823 -0.074 0.000 0.651 54 V HN 0.546 nan 8.190 nan 0.000 0.450 55 Q N -0.812 118.946 119.800 -0.070 0.000 2.084 55 Q HA -0.228 4.112 4.340 0.001 0.000 0.202 55 Q C 2.289 178.253 176.000 -0.060 0.000 0.978 55 Q CA 1.994 57.749 55.803 -0.080 0.000 0.844 55 Q CB -0.143 28.532 28.738 -0.105 0.000 0.898 55 Q HN 0.589 nan 8.270 nan 0.000 0.426 56 M N -0.555 119.016 119.600 -0.048 0.000 2.080 56 M HA -0.216 4.265 4.480 0.001 0.000 0.260 56 M C 2.488 178.770 176.300 -0.030 0.000 1.068 56 M CA 1.676 56.954 55.300 -0.036 0.000 1.109 56 M CB -0.376 32.207 32.600 -0.028 0.000 1.342 56 M HN 0.203 nan 8.290 nan 0.000 0.405 57 S N 0.665 116.347 115.700 -0.030 0.000 2.348 57 S HA -0.116 4.355 4.470 0.001 0.000 0.221 57 S C 1.744 176.330 174.600 -0.023 0.000 1.033 57 S CA 1.282 59.467 58.200 -0.025 0.000 1.010 57 S CB -0.287 62.897 63.200 -0.027 0.000 0.891 57 S HN 0.369 nan 8.310 nan 0.000 0.442 58 I N 0.873 121.425 120.570 -0.030 0.000 2.142 58 I HA -0.207 3.964 4.170 0.001 0.000 0.240 58 I C 2.587 178.695 176.117 -0.016 0.000 1.078 58 I CA 1.096 62.381 61.300 -0.024 0.000 1.343 58 I CB -0.536 37.443 38.000 -0.036 0.000 1.046 58 I HN 0.420 nan 8.210 nan 0.000 0.405 59 C N -0.040 119.243 119.300 -0.028 0.000 2.429 59 C HA -0.119 4.342 4.460 0.001 0.000 0.277 59 C C 3.192 178.176 174.990 -0.010 0.000 1.262 59 C CA 1.105 60.108 59.018 -0.025 0.000 1.733 59 C CB -0.902 26.812 27.740 -0.043 0.000 2.010 59 C HN 0.480 nan 8.230 nan 0.000 0.483 60 S N 0.846 116.538 115.700 -0.013 0.000 2.383 60 S HA -0.127 4.344 4.470 0.001 0.000 0.227 60 S C 2.085 176.685 174.600 -0.001 0.000 1.026 60 S CA 1.515 59.710 58.200 -0.009 0.000 0.981 60 S CB -0.272 62.920 63.200 -0.014 0.000 0.818 60 S HN 0.669 nan 8.310 nan 0.000 0.472 61 S N 1.641 117.344 115.700 0.004 0.000 2.368 61 S HA 0.091 4.562 4.470 0.001 0.000 0.224 61 S C 1.789 176.419 174.600 0.051 0.000 1.029 61 S CA 0.814 59.023 58.200 0.015 0.000 0.988 61 S CB -0.320 62.889 63.200 0.015 0.000 0.838 61 S HN 0.351 nan 8.310 nan 0.000 0.462 62 L N 1.519 122.788 121.223 0.077 0.000 2.072 62 L HA -0.071 4.270 4.340 0.001 0.000 0.205 62 L C 2.766 179.738 176.870 0.170 0.000 1.079 62 L CA 1.381 56.323 54.840 0.170 0.000 0.752 62 L CB -0.642 41.481 42.059 0.106 0.000 0.906 62 L HN 0.429 nan 8.230 nan 0.000 0.436 63 S N -0.113 115.632 115.700 0.075 0.000 2.402 63 S HA -0.238 4.233 4.470 0.001 0.000 0.229 63 S C 2.098 176.706 174.600 0.013 0.000 1.021 63 S CA 0.923 59.153 58.200 0.050 0.000 0.974 63 S CB -0.379 62.831 63.200 0.018 0.000 0.800 63 S HN 0.360 nan 8.310 nan 0.000 0.484 64 R N 1.358 121.852 120.500 -0.010 0.000 2.091 64 R HA -0.026 4.315 4.340 0.001 0.000 0.238 64 R C 2.140 178.368 176.300 -0.120 0.000 1.136 64 R CA 1.650 57.719 56.100 -0.052 0.000 0.959 64 R CB -0.144 30.127 30.300 -0.047 0.000 0.856 64 R HN 0.434 nan 8.270 nan 0.000 0.437 65 K N -1.235 119.053 120.400 -0.187 0.000 2.284 65 K HA 0.051 4.372 4.320 0.001 0.000 0.198 65 K C -0.194 175.963 176.600 -0.738 0.000 1.048 65 K CA 0.460 56.437 56.287 -0.516 0.000 0.987 65 K CB 0.564 32.618 32.500 -0.743 0.000 0.800 65 K HN 0.088 nan 8.250 nan 0.000 0.486 66 F N 1.048 120.985 119.950 -0.022 0.000 2.584 66 F HA 0.242 4.769 4.527 0.000 0.000 0.328 66 F C -2.018 173.770 175.800 -0.020 0.000 1.407 66 F CA -2.098 55.889 58.000 -0.021 0.000 1.145 66 F CB 1.326 40.312 39.000 -0.023 0.000 1.440 66 F HN -0.129 nan 8.300 nan 0.000 0.580 67 P HA -0.143 nan 4.420 nan 0.000 0.225 67 P C 0.814 178.145 177.300 0.051 0.000 1.148 67 P CA 1.244 64.371 63.100 0.046 0.000 0.779 67 P CB 0.268 31.973 31.700 0.009 0.000 0.780 68 K N -0.677 119.765 120.400 0.070 0.000 2.418 68 K HA 0.097 4.417 4.320 0.001 0.000 0.195 68 K C 1.080 177.709 176.600 0.049 0.000 1.035 68 K CA 0.004 56.324 56.287 0.055 0.000 1.003 68 K CB -0.226 32.309 32.500 0.060 0.000 0.793 68 K HN 0.226 nan 8.250 nan 0.000 0.494 69 L N 1.574 122.832 121.223 0.059 0.000 2.483 69 L HA 0.008 4.348 4.340 0.001 0.000 0.275 69 L C 0.407 177.272 176.870 -0.010 0.000 1.220 69 L CA 0.166 55.018 54.840 0.019 0.000 0.833 69 L CB 0.326 42.389 42.059 0.006 0.000 1.102 69 L HN -0.029 nan 8.230 nan 0.000 0.490 70 T N 3.628 118.159 114.554 -0.039 0.000 2.771 70 T HA 0.551 4.902 4.350 0.001 0.000 0.291 70 T C -0.071 174.542 174.700 -0.144 0.000 0.954 70 T CA -0.167 61.884 62.100 -0.082 0.000 1.045 70 T CB 0.385 69.197 68.868 -0.092 0.000 0.917 70 T HN 0.252 nan 8.240 nan 0.000 0.484 71 I N 4.442 124.925 120.570 -0.144 0.000 2.418 71 I HA 0.494 4.665 4.170 0.001 0.000 0.287 71 I C -0.591 175.399 176.117 -0.211 0.000 1.008 71 I CA -0.794 60.404 61.300 -0.171 0.000 1.104 71 I CB 1.733 39.676 38.000 -0.095 0.000 1.264 71 I HN 0.451 nan 8.210 nan 0.000 0.438 72 I N 5.133 125.517 120.570 -0.309 0.000 2.410 72 I HA 0.541 4.711 4.170 0.001 0.000 0.286 72 I C 0.354 176.379 176.117 -0.153 0.000 1.009 72 I CA -0.323 60.809 61.300 -0.280 0.000 1.111 72 I CB 1.967 39.620 38.000 -0.577 0.000 1.262 72 I HN 0.637 nan 8.210 nan 0.000 0.443 73 G N 3.275 111.957 108.800 -0.197 0.000 2.432 73 G HA2 0.286 4.246 3.960 0.001 0.000 0.331 73 G HA3 0.286 4.246 3.960 0.001 0.000 0.331 73 G C 0.374 174.848 174.900 -0.710 0.000 1.170 73 G CA -0.338 44.561 45.100 -0.335 0.000 0.943 73 G HN 0.747 nan 8.290 nan 0.000 0.483 74 E N 0.034 119.518 120.200 -1.192 0.000 2.058 74 E HA -0.117 4.234 4.350 0.001 0.000 0.194 74 E C 0.199 176.408 176.600 -0.652 0.000 0.997 74 E CA 0.891 56.311 56.400 -1.634 0.000 0.801 74 E CB 0.106 28.984 29.700 -1.369 0.000 0.746 74 E HN 0.424 nan 8.360 nan 0.000 0.450 75 E N 1.496 121.462 120.200 -0.391 0.000 2.313 75 E HA 0.062 4.413 4.350 0.001 0.000 0.276 75 E C -0.876 175.650 176.600 -0.123 0.000 1.031 75 E CA -0.213 56.074 56.400 -0.188 0.000 0.857 75 E CB 1.257 30.873 29.700 -0.140 0.000 1.040 75 E HN 0.114 nan 8.360 nan 0.000 0.408 76 D N 3.462 123.828 120.400 -0.056 0.000 2.479 76 D HA 0.221 4.861 4.640 0.001 0.000 0.218 76 D C -0.823 175.466 176.300 -0.019 0.000 1.131 76 D CA -0.240 53.748 54.000 -0.020 0.000 0.916 76 D CB -0.181 40.630 40.800 0.017 0.000 1.022 76 D HN 0.238 nan 8.370 nan 0.000 0.515 77 L N 3.659 124.865 121.223 -0.028 0.000 2.330 77 L HA 0.572 4.913 4.340 0.001 0.000 0.271 77 L C -1.231 175.630 176.870 -0.015 0.000 1.013 77 L CA -1.709 53.117 54.840 -0.024 0.000 0.816 77 L CB 1.161 43.198 42.059 -0.036 0.000 1.287 77 L HN 0.338 nan 8.230 nan 0.000 0.435 82 V N 1.653 121.560 119.914 -0.011 0.000 2.427 82 V HA 0.500 4.620 4.120 0.001 0.000 0.286 82 V C 0.553 176.640 176.094 -0.011 0.000 1.034 82 V CA -0.273 62.020 62.300 -0.012 0.000 0.893 82 V CB 1.650 33.465 31.823 -0.014 0.000 0.982 82 V HN 0.863 nan 8.190 nan 0.000 0.452 83 D N 3.326 123.721 120.400 -0.010 0.000 2.455 83 D HA 0.254 4.895 4.640 0.001 0.000 0.241 83 D C 1.253 177.547 176.300 -0.010 0.000 1.138 83 D CA 0.671 54.666 54.000 -0.009 0.000 0.877 83 D CB 1.853 42.649 40.800 -0.007 0.000 1.187 83 D HN 0.881 nan 8.370 nan 0.000 0.451 84 Q N 1.412 121.206 119.800 -0.010 0.000 2.291 84 Q HA -0.120 4.221 4.340 0.001 0.000 0.206 84 Q C 2.433 178.427 176.000 -0.010 0.000 0.976 84 Q CA 2.265 58.062 55.803 -0.011 0.000 0.875 84 Q CB -1.397 nan 28.738 nan 0.000 0.927 84 Q HN 0.967 nan 8.270 nan 0.000 0.450 85 E N 0.636 120.830 120.200 -0.009 0.000 2.204 85 E HA 0.024 4.375 4.350 0.001 0.000 0.195 85 E C 1.935 178.530 176.600 -0.009 0.000 0.990 85 E CA 1.206 57.601 56.400 -0.008 0.000 0.821 85 E CB -0.555 nan 29.700 nan 0.000 0.750 85 E HN 0.764 nan 8.360 nan 0.000 0.477 86 L N 0.084 121.301 121.223 -0.010 0.000 2.492 86 L HA 0.152 4.493 4.340 0.001 0.000 0.223 86 L C 0.435 177.297 176.870 -0.014 0.000 1.132 86 L CA -0.237 54.595 54.840 -0.013 0.000 0.850 86 L CB 0.075 42.126 42.059 -0.014 0.000 0.966 86 L HN 0.229 nan 8.230 nan 0.000 0.454 87 I N 1.065 121.627 120.570 -0.013 0.000 2.441 87 I HA 0.071 4.242 4.170 0.001 0.000 0.287 87 I C 0.290 176.400 176.117 -0.012 0.000 1.049 87 I CA 0.164 61.456 61.300 -0.013 0.000 1.381 87 I CB 0.968 38.959 38.000 -0.015 0.000 1.409 87 I HN 0.022 nan 8.210 nan 0.000 0.523 88 E N 4.233 124.428 120.200 -0.008 0.000 2.129 88 E HA 0.188 4.538 4.350 0.001 0.000 0.268 88 E C -0.104 176.494 176.600 -0.004 0.000 0.900 88 E CA -0.247 56.150 56.400 -0.005 0.000 0.755 88 E CB 1.140 30.839 29.700 -0.002 0.000 1.117 88 E HN 0.523 nan 8.360 nan 0.000 0.410 89 D N 2.446 122.841 120.400 -0.009 0.000 2.379 89 D HA 0.203 4.843 4.640 0.001 0.000 0.208 89 D C 0.578 176.872 176.300 -0.010 0.000 1.065 89 D CA 0.348 54.337 54.000 -0.017 0.000 0.848 89 D CB 0.228 41.014 40.800 -0.025 0.000 0.949 89 D HN 0.503 nan 8.370 nan 0.000 0.509 90 G N 0.101 108.902 108.800 0.001 0.000 2.634 90 G HA2 0.437 4.398 3.960 0.001 0.000 0.255 90 G HA3 0.437 4.398 3.960 0.001 0.000 0.255 90 G C -0.515 174.396 174.900 0.019 0.000 1.205 90 G CA -0.360 44.744 45.100 0.006 0.000 0.884 90 G HN 0.320 nan 8.290 nan 0.000 0.549 91 Q N -1.624 118.183 119.800 0.011 0.000 2.418 91 Q HA 0.522 4.863 4.340 0.001 0.000 0.282 91 Q C -1.113 174.868 176.000 -0.032 0.000 1.044 91 Q CA -0.896 54.911 55.803 0.007 0.000 0.813 91 Q CB 1.406 30.146 28.738 0.003 0.000 1.428 91 Q HN 0.492 nan 8.270 nan 0.000 0.402 92 S N 0.819 116.465 115.700 -0.091 0.000 2.430 92 S HA 0.038 4.509 4.470 0.001 0.000 0.282 92 S C 0.671 175.153 174.600 -0.196 0.000 1.186 92 S CA -0.286 57.787 58.200 -0.212 0.000 1.060 92 S CB 0.425 63.310 63.200 -0.524 0.000 0.966 92 S HN 0.608 nan 8.310 nan 0.000 0.501 93 E N 3.605 123.721 120.200 -0.139 0.000 2.150 93 E HA -0.132 4.218 4.350 0.001 0.000 0.193 93 E C 1.625 178.140 176.600 -0.142 0.000 0.985 93 E CA 0.883 57.215 56.400 -0.114 0.000 0.814 93 E CB -0.085 29.569 29.700 -0.077 0.000 0.752 93 E HN 0.804 nan 8.360 nan 0.000 0.466 94 E N 1.026 121.117 120.200 -0.181 0.000 2.077 94 E HA -0.097 4.254 4.350 0.001 0.000 0.193 94 E C 2.047 178.510 176.600 -0.227 0.000 0.989 94 E CA 0.745 57.035 56.400 -0.184 0.000 0.800 94 E CB -0.276 29.311 29.700 -0.189 0.000 0.746 94 E HN 0.248 nan 8.360 nan 0.000 0.452 95 I N 0.089 120.440 120.570 -0.365 0.000 2.286 95 I HA -0.246 3.925 4.170 0.001 0.000 0.248 95 I C 2.196 178.170 176.117 -0.239 0.000 1.115 95 I CA 0.748 61.786 61.300 -0.436 0.000 1.392 95 I CB -0.207 37.335 38.000 -0.763 0.000 1.065 95 I HN 0.136 nan 8.210 nan 0.000 0.418 96 L N 0.525 121.636 121.223 -0.187 0.000 2.353 96 L HA -0.181 4.160 4.340 0.001 0.000 0.220 96 L C 2.140 178.964 176.870 -0.075 0.000 1.133 96 L CA 1.206 55.982 54.840 -0.108 0.000 0.798 96 L CB -0.365 41.643 42.059 -0.084 0.000 0.922 96 L HN 0.225 nan 8.230 nan 0.000 0.445 97 K N -0.708 119.642 120.400 -0.083 0.000 2.459 97 K HA -0.006 4.315 4.320 0.001 0.000 0.193 97 K C 0.173 176.751 176.600 -0.036 0.000 1.030 97 K CA 0.144 56.398 56.287 -0.055 0.000 1.026 97 K CB 0.216 32.681 32.500 -0.057 0.000 0.809 97 K HN 0.213 nan 8.250 nan 0.000 0.504 98 Q N 1.452 121.232 119.800 -0.034 0.000 2.256 98 Q HA 0.223 4.564 4.340 0.001 0.000 0.254 98 Q C -2.374 173.640 176.000 0.023 0.000 0.916 98 Q CA -2.516 53.289 55.803 0.004 0.000 0.932 98 Q CB 0.616 29.378 28.738 0.040 0.000 1.207 98 Q HN 0.044 nan 8.270 nan 0.000 0.426 99 P HA 0.037 nan 4.420 nan 0.000 0.271 99 P C -0.113 177.224 177.300 0.062 0.000 1.216 99 P CA -0.363 62.759 63.100 0.036 0.000 0.771 99 P CB 0.633 32.351 31.700 0.030 0.000 0.864 100 C N 5.981 125.317 119.300 0.060 0.000 2.596 100 C HA 0.133 4.594 4.460 0.001 0.000 0.414 100 C C -1.850 173.193 174.990 0.088 0.000 1.396 100 C CA -0.957 58.115 59.018 0.089 0.000 1.698 100 C CB -1.341 26.442 27.740 0.072 0.000 2.572 100 C HN 0.486 nan 8.230 nan 0.000 0.604 101 P HA 0.031 nan 4.420 nan 0.000 0.262 101 P C 0.693 177.983 177.300 -0.018 0.000 1.182 101 P CA 0.485 63.617 63.100 0.054 0.000 0.761 101 P CB 0.591 32.339 31.700 0.081 0.000 0.795 102 S N 2.813 118.486 115.700 -0.045 0.000 2.400 102 S HA -0.257 4.214 4.470 0.001 0.000 0.232 102 S C 1.602 176.145 174.600 -0.094 0.000 1.025 102 S CA 1.004 59.176 58.200 -0.046 0.000 0.993 102 S CB -0.863 62.316 63.200 -0.035 0.000 0.808 102 S HN 0.616 nan 8.310 nan 0.000 0.478 103 Q N 0.058 119.725 119.800 -0.222 0.000 2.364 103 Q HA -0.124 4.217 4.340 0.001 0.000 0.209 103 Q C 0.609 176.439 176.000 -0.284 0.000 0.977 103 Q CA 1.271 56.886 55.803 -0.314 0.000 0.885 103 Q CB -0.635 27.798 28.738 -0.508 0.000 0.941 103 Q HN 0.767 nan 8.270 nan 0.000 0.464 104 Y N 0.982 121.285 120.300 0.005 0.000 2.481 104 Y HA 0.213 4.764 4.550 0.003 0.000 0.247 104 Y C 2.270 178.121 175.900 -0.082 0.000 1.151 104 Y CA -0.207 57.856 58.100 -0.062 0.000 1.238 104 Y CB 0.342 38.764 38.460 -0.064 0.000 1.179 104 Y HN 0.245 nan 8.280 nan 0.000 0.524 105 S N -0.309 115.430 115.700 0.064 0.000 2.447 105 S HA -0.025 4.446 4.470 0.001 0.000 0.233 105 S C 1.730 176.342 174.600 0.019 0.000 1.006 105 S CA 0.835 59.057 58.200 0.037 0.000 0.957 105 S CB -0.190 63.024 63.200 0.024 0.000 0.773 105 S HN 0.270 nan 8.310 nan 0.000 0.507 106 A N 0.519 123.351 122.820 0.019 0.000 2.500 106 A HA 0.521 4.841 4.320 0.001 0.000 0.267 106 A C 0.499 178.082 177.584 -0.001 0.000 1.290 106 A CA -0.629 51.420 52.037 0.020 0.000 0.928 106 A CB -0.374 18.651 19.000 0.042 0.000 1.066 106 A HN 0.521 nan 8.150 nan 0.000 0.516 107 I N 1.208 121.725 120.570 -0.088 0.000 2.775 107 I HA -0.050 4.121 4.170 0.001 0.000 0.290 107 I C 0.224 176.298 176.117 -0.072 0.000 1.203 107 I CA 0.638 61.811 61.300 -0.211 0.000 1.433 107 I CB 0.652 38.380 38.000 -0.453 0.000 1.354 107 I HN 0.229 nan 8.210 nan 0.000 0.579 108 K N 5.707 126.109 120.400 0.003 0.000 2.156 108 K HA 0.137 4.457 4.320 0.001 0.000 0.271 108 K C 0.794 177.417 176.600 0.039 0.000 0.995 108 K CA -0.494 55.817 56.287 0.040 0.000 0.890 108 K CB 1.648 34.194 32.500 0.078 0.000 1.073 108 K HN 0.521 nan 8.250 nan 0.000 0.454 109 E N 2.708 122.932 120.200 0.039 0.000 2.097 109 E HA -0.256 4.094 4.350 0.001 0.000 0.196 109 E C 1.305 177.938 176.600 0.054 0.000 1.000 109 E CA 1.592 58.019 56.400 0.045 0.000 0.804 109 E CB 0.291 30.047 29.700 0.094 0.000 0.740 109 E HN 0.622 nan 8.360 nan 0.000 0.454 110 E N 0.173 120.412 120.200 0.064 0.000 2.409 110 E HA -0.192 4.159 4.350 0.001 0.000 0.198 110 E C 0.576 177.222 176.600 0.078 0.000 1.024 110 E CA 0.923 57.360 56.400 0.061 0.000 0.861 110 E CB 0.005 29.738 29.700 0.055 0.000 0.788 110 E HN 0.308 nan 8.360 nan 0.000 0.521 111 D N 0.737 121.209 120.400 0.120 0.000 2.349 111 D HA 0.192 4.832 4.640 0.001 0.000 0.214 111 D C 0.376 176.809 176.300 0.221 0.000 1.063 111 D CA 0.033 54.143 54.000 0.183 0.000 0.847 111 D CB 0.416 41.403 40.800 0.313 0.000 0.933 111 D HN 0.187 nan 8.370 nan 0.000 0.513 112 L N 0.781 122.082 121.223 0.131 0.000 2.334 112 L HA 0.369 4.710 4.340 0.001 0.000 0.277 112 L C -0.152 176.744 176.870 0.043 0.000 1.075 112 L CA -0.645 54.253 54.840 0.098 0.000 0.804 112 L CB 1.988 44.044 42.059 -0.005 0.000 1.174 112 L HN -0.335 nan 8.230 nan 0.000 0.438 113 V N 3.538 123.483 119.914 0.051 0.000 2.444 113 V HA 0.389 4.510 4.120 0.001 0.000 0.294 113 V C -0.202 175.849 176.094 -0.072 0.000 1.022 113 V CA -0.653 61.618 62.300 -0.047 0.000 0.850 113 V CB 2.048 33.880 31.823 0.015 0.000 0.992 113 V HN 0.402 nan 8.190 nan 0.000 0.426 114 V N 3.921 123.722 119.914 -0.190 0.000 2.398 114 V HA 0.472 4.593 4.120 0.001 0.000 0.286 114 V C -1.040 174.939 176.094 -0.191 0.000 1.026 114 V CA -0.589 61.649 62.300 -0.102 0.000 0.868 114 V CB 1.648 33.423 31.823 -0.080 0.000 0.982 114 V HN 0.911 nan 8.190 nan 0.000 0.443 115 W N 3.614 124.944 121.300 0.050 0.000 2.361 115 W HA 0.684 5.345 4.660 0.000 0.000 0.314 115 W C -0.626 175.955 176.519 0.105 0.000 1.041 115 W CA -0.624 56.794 57.345 0.122 0.000 1.241 115 W CB 1.833 31.396 29.460 0.171 0.000 1.279 115 W HN 0.288 nan 8.180 nan 0.000 0.436 116 V N 3.614 123.681 119.914 0.255 0.000 2.409 116 V HA 0.229 4.350 4.120 0.001 0.000 0.291 116 V C -0.638 175.459 176.094 0.005 0.000 1.020 116 V CA -0.682 61.672 62.300 0.090 0.000 0.848 116 V CB 1.654 33.462 31.823 -0.024 0.000 0.990 116 V HN 0.346 nan 8.190 nan 0.000 0.430 117 D N 7.263 127.687 120.400 0.040 0.000 2.460 117 D HA 0.361 5.001 4.640 0.001 0.000 0.232 117 D C -1.496 174.759 176.300 -0.075 0.000 1.079 117 D CA -1.992 51.978 54.000 -0.051 0.000 0.864 117 D CB 2.521 43.411 40.800 0.150 0.000 1.048 117 D HN 0.222 nan 8.370 nan 0.000 0.523 118 P HA -0.069 nan 4.420 nan 0.000 0.217 118 P C 0.189 177.419 177.300 -0.117 0.000 1.151 118 P CA 0.390 63.423 63.100 -0.113 0.000 0.828 118 P CB 0.770 32.394 31.700 -0.126 0.000 0.788 119 V N 0.590 120.430 119.914 -0.124 0.000 2.524 119 V HA 0.284 4.405 4.120 0.001 0.000 0.297 119 V C -1.051 174.989 176.094 -0.090 0.000 1.035 119 V CA -0.656 61.553 62.300 -0.153 0.000 0.867 119 V CB 1.920 33.595 31.823 -0.246 0.000 1.004 119 V HN -0.093 nan 8.190 nan 0.000 0.426 120 D N 3.368 123.731 120.400 -0.063 0.000 2.256 120 D HA 0.626 5.267 4.640 0.001 0.000 0.240 120 D C 0.684 176.971 176.300 -0.021 0.000 1.062 120 D CA 1.010 55.004 54.000 -0.009 0.000 0.832 120 D CB 1.536 42.346 40.800 0.016 0.000 1.135 120 D HN 0.985 nan 8.370 nan 0.000 0.484 121 G N 2.539 111.346 108.800 0.011 0.000 2.167 121 G HA2 -0.264 3.697 3.960 0.001 0.000 0.194 121 G HA3 -0.264 3.697 3.960 0.001 0.000 0.194 121 G C 1.081 176.013 174.900 0.053 0.000 1.027 121 G CA 0.254 45.370 45.100 0.027 0.000 0.717 121 G HN 0.548 nan 8.290 nan 0.000 0.501 122 T N 0.138 114.726 114.554 0.056 0.000 2.699 122 T HA -0.185 4.166 4.350 0.001 0.000 0.268 122 T C 2.347 177.139 174.700 0.152 0.000 1.036 122 T CA 2.001 64.162 62.100 0.102 0.000 1.147 122 T CB -0.100 68.816 68.868 0.081 0.000 0.862 122 T HN 0.535 nan 8.240 nan 0.000 0.446 123 K N 1.374 121.844 120.400 0.116 0.000 2.032 123 K HA -0.124 4.197 4.320 0.001 0.000 0.209 123 K C 2.075 178.712 176.600 0.062 0.000 1.048 123 K CA 1.550 57.886 56.287 0.082 0.000 0.927 123 K CB -0.316 32.215 32.500 0.051 0.000 0.712 123 K HN 0.234 nan 8.250 nan 0.000 0.441 124 E N -0.877 119.359 120.200 0.060 0.000 2.106 124 E HA -0.145 4.205 4.350 0.001 0.000 0.192 124 E C 1.717 178.363 176.600 0.077 0.000 0.984 124 E CA 1.061 57.487 56.400 0.043 0.000 0.806 124 E CB -0.450 29.265 29.700 0.024 0.000 0.750 124 E HN 0.378 nan 8.360 nan 0.000 0.458 125 Y N 1.530 121.807 120.300 -0.037 0.000 2.114 125 Y HA -0.309 4.242 4.550 0.001 0.000 0.282 125 Y C 2.461 178.330 175.900 -0.053 0.000 1.165 125 Y CA 2.166 60.234 58.100 -0.052 0.000 1.148 125 Y CB -0.830 37.618 38.460 -0.020 0.000 0.972 125 Y HN 0.201 nan 8.280 nan 0.000 0.504 126 T N -2.604 111.952 114.554 0.003 0.000 2.962 126 T HA -0.118 4.233 4.350 0.001 0.000 0.270 126 T C 1.416 176.061 174.700 -0.090 0.000 1.088 126 T CA 1.502 63.544 62.100 -0.097 0.000 1.127 126 T CB -0.338 68.519 68.868 -0.017 0.000 0.883 126 T HN 0.541 nan 8.240 nan 0.000 0.493 127 E N 0.750 120.917 120.200 -0.054 0.000 2.478 127 E HA 0.297 4.648 4.350 0.001 0.000 0.194 127 E C 1.503 178.063 176.600 -0.067 0.000 1.045 127 E CA 0.139 56.509 56.400 -0.050 0.000 0.868 127 E CB -0.079 29.605 29.700 -0.027 0.000 0.885 127 E HN 0.691 nan 8.360 nan 0.000 0.505 128 G N 1.670 110.405 108.800 -0.107 0.000 2.143 128 G HA2 -0.279 3.682 3.960 0.001 0.000 0.249 128 G HA3 -0.279 3.682 3.960 0.001 0.000 0.249 128 G C 0.334 175.184 174.900 -0.085 0.000 0.981 128 G CA -0.090 44.935 45.100 -0.125 0.000 0.665 128 G HN 0.224 nan 8.290 nan 0.000 0.528 129 L N 1.320 122.510 121.223 -0.055 0.000 2.480 129 L HA 0.341 4.682 4.340 0.001 0.000 0.243 129 L C 2.088 178.917 176.870 -0.068 0.000 1.315 129 L CA -0.561 54.265 54.840 -0.024 0.000 1.231 129 L CB -0.138 41.919 42.059 -0.002 0.000 1.444 129 L HN 0.174 nan 8.230 nan 0.000 0.409 130 L N 0.515 121.601 121.223 -0.228 0.000 2.141 130 L HA -0.166 4.175 4.340 0.001 0.000 0.209 130 L C 2.027 178.763 176.870 -0.225 0.000 1.094 130 L CA 0.938 55.535 54.840 -0.405 0.000 0.763 130 L CB -0.355 40.998 42.059 -1.177 0.000 0.908 130 L HN 0.640 nan 8.230 nan 0.000 0.437 131 D N -1.322 118.973 120.400 -0.175 0.000 2.363 131 D HA -0.145 4.496 4.640 0.001 0.000 0.226 131 D C 1.237 177.563 176.300 0.044 0.000 1.020 131 D CA 0.479 54.489 54.000 0.018 0.000 0.892 131 D CB -0.668 40.223 40.800 0.152 0.000 0.900 131 D HN 0.377 nan 8.370 nan 0.000 0.531 132 N N -0.123 118.587 118.700 0.017 0.000 2.494 132 N HA 0.000 4.741 4.740 0.001 0.000 0.182 132 N C -0.129 175.382 175.510 0.003 0.000 1.076 132 N CA 0.027 53.081 53.050 0.007 0.000 0.908 132 N CB 0.719 39.206 38.487 0.000 0.000 0.967 132 N HN 0.046 nan 8.380 nan 0.000 0.449 133 V N 1.760 121.686 119.914 0.020 0.000 2.498 133 V HA 0.170 4.291 4.120 0.001 0.000 0.279 133 V C 0.582 176.665 176.094 -0.018 0.000 1.048 133 V CA -0.136 62.160 62.300 -0.007 0.000 0.967 133 V CB 1.217 33.036 31.823 -0.007 0.000 0.988 133 V HN 0.204 nan 8.190 nan 0.000 0.473 134 T N 1.671 116.198 114.554 -0.044 0.000 2.901 134 T HA 0.774 5.125 4.350 0.001 0.000 0.293 134 T C -0.914 173.749 174.700 -0.062 0.000 1.084 134 T CA -0.793 61.279 62.100 -0.046 0.000 1.008 134 T CB 1.900 70.745 68.868 -0.038 0.000 1.170 134 T HN 0.260 nan 8.240 nan 0.000 0.509 135 V N 1.966 121.844 119.914 -0.059 0.000 2.448 135 V HA 0.524 4.644 4.120 0.001 0.000 0.295 135 V C -0.566 175.510 176.094 -0.030 0.000 1.025 135 V CA -0.826 61.439 62.300 -0.058 0.000 0.859 135 V CB 1.197 32.975 31.823 -0.074 0.000 0.988 135 V HN 0.770 nan 8.190 nan 0.000 0.431 136 L N 6.277 127.497 121.223 -0.005 0.000 2.325 136 L HA 0.642 4.983 4.340 0.001 0.000 0.281 136 L C -0.773 176.123 176.870 0.043 0.000 1.004 136 L CA -0.358 54.498 54.840 0.026 0.000 0.823 136 L CB 1.833 43.927 42.059 0.059 0.000 1.236 136 L HN 0.491 nan 8.230 nan 0.000 0.415 137 I N 2.868 123.461 120.570 0.038 0.000 2.437 137 I HA 0.412 4.583 4.170 0.001 0.000 0.279 137 I C 0.383 176.532 176.117 0.053 0.000 1.028 137 I CA -0.286 61.041 61.300 0.045 0.000 1.142 137 I CB 1.765 39.775 38.000 0.017 0.000 1.266 137 I HN 0.638 nan 8.210 nan 0.000 0.461 138 G N 6.860 115.713 108.800 0.089 0.000 2.388 138 G HA2 0.801 4.761 3.960 0.001 0.000 0.330 138 G HA3 0.801 4.761 3.960 0.001 0.000 0.330 138 G C -0.803 174.146 174.900 0.082 0.000 1.142 138 G CA -0.441 44.694 45.100 0.057 0.000 0.908 138 G HN 0.473 nan 8.290 nan 0.000 0.473 139 I N 1.478 122.058 120.570 0.016 0.000 2.418 139 I HA 0.553 4.724 4.170 0.001 0.000 0.287 139 I C 0.259 176.381 176.117 0.009 0.000 1.008 139 I CA -0.671 60.635 61.300 0.010 0.000 1.104 139 I CB 2.096 40.064 38.000 -0.053 0.000 1.264 139 I HN 0.570 nan 8.210 nan 0.000 0.438 140 A N 5.753 128.634 122.820 0.102 0.000 2.355 140 A HA 0.811 5.132 4.320 0.001 0.000 0.324 140 A C -1.802 175.909 177.584 0.213 0.000 1.117 140 A CA -0.455 51.671 52.037 0.148 0.000 0.785 140 A CB 1.453 20.631 19.000 0.297 0.000 1.254 140 A HN 0.610 nan 8.150 nan 0.000 0.453 141 Y N 0.432 120.756 120.300 0.040 0.000 2.396 141 Y HA 0.396 4.947 4.550 0.001 0.000 0.332 141 Y C 0.201 176.155 175.900 0.091 0.000 1.034 141 Y CA -0.635 57.491 58.100 0.043 0.000 1.057 141 Y CB 1.346 39.797 38.460 -0.015 0.000 1.220 141 Y HN 1.007 nan 8.280 nan 0.000 0.440 142 E N 3.967 123.942 120.200 -0.374 0.000 2.440 142 E HA -0.276 4.075 4.350 0.001 0.000 0.246 142 E C 1.027 177.601 176.600 -0.042 0.000 1.165 142 E CA 1.054 57.279 56.400 -0.292 0.000 0.726 142 E CB -1.340 28.093 29.700 -0.446 0.000 1.271 142 E HN 1.306 nan 8.360 nan 0.000 0.397 143 G N -0.205 108.635 108.800 0.067 0.000 2.179 143 G HA2 -0.360 3.600 3.960 0.001 0.000 0.260 143 G HA3 -0.360 3.600 3.960 0.001 0.000 0.260 143 G C 0.144 175.177 174.900 0.222 0.000 0.977 143 G CA 0.829 46.017 45.100 0.146 0.000 0.641 143 G HN 0.264 nan 8.290 nan 0.000 0.533 144 K N 0.417 120.934 120.400 0.196 0.000 2.207 144 K HA 0.717 5.038 4.320 0.001 0.000 0.255 144 K C 0.237 176.917 176.600 0.133 0.000 0.941 144 K CA -0.151 56.260 56.287 0.208 0.000 0.825 144 K CB 2.024 34.623 32.500 0.165 0.000 1.119 144 K HN 0.459 nan 8.250 nan 0.000 0.430 145 A N 3.262 126.089 122.820 0.012 0.000 2.396 145 A HA 0.237 4.558 4.320 0.001 0.000 0.279 145 A C 0.772 178.328 177.584 -0.047 0.000 1.165 145 A CA -0.260 51.664 52.037 -0.188 0.000 0.824 145 A CB -0.677 18.024 19.000 -0.499 0.000 1.100 145 A HN 0.941 nan 8.150 nan 0.000 0.516 146 I N -0.554 119.974 120.570 -0.070 0.000 4.323 146 I HA 0.644 4.815 4.170 0.001 0.000 0.328 146 I C 0.560 176.624 176.117 -0.088 0.000 1.310 146 I CA 0.331 61.571 61.300 -0.101 0.000 1.186 146 I CB 0.449 38.229 38.000 -0.367 0.000 1.130 146 I HN 0.520 nan 8.210 nan 0.000 0.411 147 A N 0.616 123.397 122.820 -0.066 0.000 2.572 147 A HA 0.884 5.205 4.320 0.001 0.000 0.295 147 A C -0.594 177.001 177.584 0.018 0.000 1.072 147 A CA -0.145 51.897 52.037 0.008 0.000 0.691 147 A CB 1.413 20.413 19.000 -0.000 0.000 1.291 147 A HN 0.387 nan 8.150 nan 0.000 0.404 148 G N -0.168 108.683 108.800 0.085 0.000 2.742 148 G HA2 0.623 4.584 3.960 0.001 0.000 0.296 148 G HA3 0.623 4.584 3.960 0.001 0.000 0.296 148 G C -1.889 173.102 174.900 0.151 0.000 1.436 148 G CA -0.429 44.713 45.100 0.071 0.000 0.928 148 G HN 0.647 nan 8.290 nan 0.000 0.520 149 I N 0.891 121.529 120.570 0.114 0.000 2.465 149 I HA 0.549 4.719 4.170 0.001 0.000 0.291 149 I C -0.283 175.871 176.117 0.062 0.000 1.014 149 I CA -0.699 60.683 61.300 0.137 0.000 1.093 149 I CB 2.112 40.170 38.000 0.098 0.000 1.267 149 I HN 0.343 nan 8.210 nan 0.000 0.431 150 I N 4.685 125.288 120.570 0.054 0.000 2.468 150 I HA 0.344 4.515 4.170 0.001 0.000 0.284 150 I C -0.691 175.413 176.117 -0.022 0.000 1.038 150 I CA -0.532 60.769 61.300 0.000 0.000 1.083 150 I CB 1.754 39.741 38.000 -0.023 0.000 1.223 150 I HN 0.560 nan 8.210 nan 0.000 0.443 151 N N 4.996 123.666 118.700 -0.050 0.000 2.430 151 N HA 0.248 4.989 4.740 0.001 0.000 0.292 151 N C -0.804 174.672 175.510 -0.055 0.000 1.051 151 N CA -0.369 52.636 53.050 -0.075 0.000 0.917 151 N CB 1.409 39.832 38.487 -0.107 0.000 1.164 151 N HN 0.551 nan 8.380 nan 0.000 0.484 152 Q N 4.553 124.329 119.800 -0.039 0.000 2.508 152 Q HA 0.364 4.704 4.340 0.001 0.000 0.247 152 Q C -2.134 173.874 176.000 0.013 0.000 1.047 152 Q CA -2.040 53.766 55.803 0.005 0.000 0.783 152 Q CB 1.284 30.048 28.738 0.043 0.000 1.172 152 Q HN 0.513 nan 8.270 nan 0.000 0.515 153 P HA -0.126 nan 4.420 nan 0.000 0.220 153 P C -0.259 176.853 177.300 -0.313 0.000 1.148 153 P CA 1.215 64.202 63.100 -0.190 0.000 0.803 153 P CB 0.172 31.726 31.700 -0.244 0.000 0.782 154 Y N -3.649 116.649 120.300 -0.004 0.000 2.555 154 Y HA 0.207 4.757 4.550 0.001 0.000 0.259 154 Y C 0.676 176.627 175.900 0.086 0.000 1.179 154 Y CA -1.132 56.932 58.100 -0.059 0.000 1.230 154 Y CB -0.919 37.295 38.460 -0.409 0.000 1.146 154 Y HN -0.122 nan 8.280 nan 0.000 0.526 155 Y N 2.060 122.427 120.300 0.111 0.000 2.810 155 Y HA -0.082 4.469 4.550 0.002 0.000 0.332 155 Y C 1.208 177.211 175.900 0.172 0.000 1.243 155 Y CA 0.378 58.558 58.100 0.133 0.000 1.537 155 Y CB 0.106 38.614 38.460 0.079 0.000 1.265 155 Y HN 0.417 nan 8.280 nan 0.000 0.572 156 N N 2.711 121.132 118.700 -0.465 0.000 2.878 156 N HA -0.318 4.423 4.740 0.001 0.000 0.247 156 N C 0.228 175.740 175.510 0.002 0.000 1.021 156 N CA 1.452 54.300 53.050 -0.336 0.000 0.873 156 N CB -2.008 36.302 38.487 -0.295 0.000 1.128 156 N HN 0.797 nan 8.380 nan 0.000 0.571 157 Y N -0.281 120.005 120.300 -0.022 0.000 2.616 157 Y HA 0.225 4.776 4.550 0.001 0.000 0.296 157 Y C 1.404 177.318 175.900 0.023 0.000 1.154 157 Y CA 1.095 59.238 58.100 0.072 0.000 1.325 157 Y CB -0.263 38.346 38.460 0.249 0.000 1.007 157 Y HN 0.330 nan 8.280 nan 0.000 0.542 158 Q N 0.214 119.796 119.800 -0.362 0.000 2.280 158 Q HA 0.378 4.718 4.340 0.001 0.000 0.201 158 Q C 1.561 177.447 176.000 -0.191 0.000 0.890 158 Q CA 0.324 55.888 55.803 -0.399 0.000 0.947 158 Q CB 0.506 29.001 28.738 -0.404 0.000 1.081 158 Q HN 0.598 nan 8.270 nan 0.000 0.502 159 A N 0.656 123.403 122.820 -0.123 0.000 2.275 159 A HA 0.475 4.796 4.320 0.001 0.000 0.212 159 A C 0.897 178.451 177.584 -0.049 0.000 1.201 159 A CA 0.697 52.688 52.037 -0.078 0.000 0.843 159 A CB 0.131 19.092 19.000 -0.064 0.000 0.873 159 A HN 0.346 nan 8.150 nan 0.000 0.492 160 G N -0.781 107.991 108.800 -0.047 0.000 2.555 160 G HA2 0.002 3.963 3.960 0.001 0.000 0.686 160 G HA3 0.002 3.963 3.960 0.001 0.000 0.686 160 G C -1.700 173.200 174.900 -0.001 0.000 1.275 160 G CA -0.241 44.844 45.100 -0.025 0.000 0.871 160 G HN 0.030 nan 8.290 nan 0.000 0.603 161 P HA 0.057 nan 4.420 nan 0.000 0.223 161 P C 0.615 177.927 177.300 0.021 0.000 1.151 161 P CA 1.368 64.479 63.100 0.018 0.000 0.787 161 P CB 0.161 31.869 31.700 0.014 0.000 0.788 162 D N -0.254 120.154 120.400 0.015 0.000 2.340 162 D HA 0.139 4.780 4.640 0.001 0.000 0.220 162 D C 0.945 177.258 176.300 0.022 0.000 1.039 162 D CA 0.148 54.158 54.000 0.017 0.000 0.866 162 D CB 0.332 41.140 40.800 0.013 0.000 0.913 162 D HN 0.154 nan 8.370 nan 0.000 0.523 163 A N 0.715 123.549 122.820 0.023 0.000 2.351 163 A HA 0.349 4.670 4.320 0.001 0.000 0.257 163 A C 0.376 177.985 177.584 0.042 0.000 1.087 163 A CA -0.365 51.689 52.037 0.028 0.000 0.798 163 A CB 0.907 19.917 19.000 0.017 0.000 1.033 163 A HN -0.042 nan 8.150 nan 0.000 0.488 164 V N 2.668 122.614 119.914 0.053 0.000 2.530 164 V HA 0.195 4.316 4.120 0.001 0.000 0.282 164 V C 0.188 176.332 176.094 0.082 0.000 1.048 164 V CA 0.098 62.438 62.300 0.065 0.000 0.997 164 V CB 0.569 32.439 31.823 0.078 0.000 0.987 164 V HN 0.641 nan 8.190 nan 0.000 0.477 165 L N 4.685 125.948 121.223 0.068 0.000 2.307 165 L HA 0.847 5.188 4.340 0.001 0.000 0.282 165 L C 0.723 177.631 176.870 0.063 0.000 1.051 165 L CA -0.008 54.873 54.840 0.068 0.000 0.804 165 L CB 1.218 43.287 42.059 0.016 0.000 1.197 165 L HN 0.942 nan 8.230 nan 0.000 0.431 166 G N 2.479 111.358 108.800 0.131 0.000 2.699 166 G HA2 -0.050 3.910 3.960 0.001 0.000 0.686 166 G HA3 -0.050 3.910 3.960 0.001 0.000 0.686 166 G C -1.073 173.920 174.900 0.156 0.000 1.301 166 G CA -0.436 44.730 45.100 0.111 0.000 0.816 166 G HN 1.018 nan 8.290 nan 0.000 0.595 167 R N -1.574 118.950 120.500 0.040 0.000 2.710 167 R HA 0.826 5.166 4.340 0.001 0.000 0.270 167 R C -1.133 175.123 176.300 -0.073 0.000 1.021 167 R CA -0.815 55.251 56.100 -0.057 0.000 0.889 167 R CB 1.290 31.411 30.300 -0.298 0.000 1.243 167 R HN 0.674 nan 8.270 nan 0.000 0.464 168 T N 2.243 116.771 114.554 -0.042 0.000 2.809 168 T HA 0.481 4.832 4.350 0.001 0.000 0.284 168 T C -0.238 174.565 174.700 0.172 0.000 0.992 168 T CA -0.555 61.516 62.100 -0.048 0.000 0.957 168 T CB 0.809 69.447 68.868 -0.385 0.000 0.942 168 T HN 0.364 nan 8.240 nan 0.000 0.439 169 I N 4.658 125.327 120.570 0.164 0.000 2.392 169 I HA 0.615 4.786 4.170 0.001 0.000 0.295 169 I C -0.373 175.962 176.117 0.363 0.000 0.985 169 I CA -0.776 60.675 61.300 0.253 0.000 1.221 169 I CB 1.108 39.175 38.000 0.111 0.000 1.366 169 I HN 0.639 nan 8.210 nan 0.000 0.467 170 W N 4.826 126.279 121.300 0.254 0.000 3.083 170 W HA 0.858 5.518 4.660 -0.001 0.000 0.333 170 W C -1.064 175.602 176.519 0.246 0.000 1.217 170 W CA -1.340 56.146 57.345 0.234 0.000 1.170 170 W CB 1.250 30.894 29.460 0.306 0.000 1.437 170 W HN 0.629 nan 8.180 nan 0.000 0.557 171 G N 0.244 109.225 108.800 0.302 0.000 2.698 171 G HA2 0.626 4.587 3.960 0.001 0.000 0.293 171 G HA3 0.626 4.587 3.960 0.001 0.000 0.293 171 G C -2.523 172.520 174.900 0.238 0.000 1.437 171 G CA -0.763 44.376 45.100 0.064 0.000 0.852 171 G HN 0.574 nan 8.290 nan 0.000 0.499 172 V N 1.137 121.166 119.914 0.191 0.000 2.686 172 V HA 0.409 4.530 4.120 0.001 0.000 0.306 172 V C 0.119 176.315 176.094 0.170 0.000 1.065 172 V CA -0.726 61.698 62.300 0.206 0.000 0.894 172 V CB 1.739 33.743 31.823 0.302 0.000 1.004 172 V HN 0.744 nan 8.190 nan 0.000 0.424 173 L N 4.229 125.563 121.223 0.186 0.000 2.499 173 L HA 0.420 4.761 4.340 0.001 0.000 0.273 173 L C 1.486 178.514 176.870 0.264 0.000 1.195 173 L CA 1.364 56.332 54.840 0.214 0.000 0.882 173 L CB 0.141 42.357 42.059 0.261 0.000 1.133 173 L HN 1.083 nan 8.230 nan 0.000 0.483 174 G N 2.603 111.491 108.800 0.147 0.000 2.195 174 G HA2 -0.254 3.706 3.960 0.001 0.000 0.246 174 G HA3 -0.254 3.706 3.960 0.001 0.000 0.246 174 G C 0.627 175.597 174.900 0.117 0.000 0.984 174 G CA 0.322 45.485 45.100 0.106 0.000 0.633 174 G HN 0.543 nan 8.290 nan 0.000 0.525 175 L N -0.562 120.751 121.223 0.151 0.000 2.519 175 L HA 0.598 4.939 4.340 0.001 0.000 0.194 175 L C 1.497 178.456 176.870 0.149 0.000 1.072 175 L CA 1.023 55.979 54.840 0.193 0.000 0.845 175 L CB 0.451 42.690 42.059 0.299 0.000 1.138 175 L HN 1.076 nan 8.230 nan 0.000 0.487 176 G N -0.276 108.514 108.800 -0.017 0.000 2.346 176 G HA2 0.349 4.310 3.960 0.001 0.000 0.294 176 G HA3 0.349 4.310 3.960 0.001 0.000 0.294 176 G C -1.920 172.510 174.900 -0.783 0.000 1.294 176 G CA -0.232 44.638 45.100 -0.384 0.000 0.962 176 G HN 0.341 nan 8.290 nan 0.000 0.508 177 A N -0.833 121.280 122.820 -1.179 0.000 2.414 177 A HA 0.981 5.302 4.320 0.001 0.000 0.306 177 A C -1.260 175.522 177.584 -1.337 0.000 1.054 177 A CA -0.573 50.891 52.037 -0.954 0.000 0.724 177 A CB 1.165 20.048 19.000 -0.195 0.000 1.267 177 A HN 1.445 nan 8.150 nan 0.000 0.418 178 F N -0.152 119.544 119.950 -0.423 0.000 2.599 178 F HA 0.684 5.211 4.527 0.000 0.000 0.311 178 F C 0.997 176.697 175.800 -0.168 0.000 1.076 178 F CA 0.080 57.788 58.000 -0.488 0.000 0.937 178 F CB 2.506 41.086 39.000 -0.700 0.000 1.282 178 F HN 1.245 nan 8.300 nan 0.000 0.460 179 G N 1.027 109.853 108.800 0.043 0.000 2.148 179 G HA2 -0.105 3.855 3.960 0.001 0.000 0.203 179 G HA3 -0.105 3.855 3.960 0.001 0.000 0.203 179 G C -0.640 174.341 174.900 0.134 0.000 0.993 179 G CA -0.039 45.149 45.100 0.145 0.000 0.661 179 G HN 1.121 nan 8.290 nan 0.000 0.518 180 F N -1.962 117.965 119.950 -0.038 0.000 2.711 180 F HA 0.847 5.375 4.527 0.001 0.000 0.313 180 F C -0.764 175.020 175.800 -0.027 0.000 1.141 180 F CA -2.038 55.930 58.000 -0.054 0.000 0.941 180 F CB 1.304 40.260 39.000 -0.074 0.000 1.349 180 F HN 0.051 nan 8.300 nan 0.000 0.464 181 Q N 2.398 122.225 119.800 0.044 0.000 2.368 181 Q HA 0.438 4.779 4.340 0.001 0.000 0.256 181 Q C -1.284 174.801 176.000 0.141 0.000 0.980 181 Q CA -0.734 55.052 55.803 -0.027 0.000 0.887 181 Q CB 1.222 29.980 28.738 0.034 0.000 1.221 181 Q HN 0.861 nan 8.270 nan 0.000 0.458 182 L N 3.877 125.124 121.223 0.040 0.000 2.513 182 L HA 0.300 4.640 4.340 0.001 0.000 0.272 182 L C -0.927 176.009 176.870 0.111 0.000 1.187 182 L CA 0.876 55.834 54.840 0.197 0.000 0.895 182 L CB 0.184 42.301 42.059 0.098 0.000 1.147 182 L HN 0.611 nan 8.230 nan 0.000 0.483 183 K N 3.646 124.117 120.400 0.119 0.000 2.535 183 K HA 0.406 4.727 4.320 0.001 0.000 0.251 183 K C -1.024 175.617 176.600 0.068 0.000 0.942 183 K CA -0.413 55.920 56.287 0.077 0.000 0.798 183 K CB 1.260 33.805 32.500 0.074 0.000 1.267 183 K HN 0.681 nan 8.250 nan 0.000 0.434 184 E N 1.902 122.135 120.200 0.056 0.000 2.390 184 E HA 0.373 4.724 4.350 0.001 0.000 0.261 184 E C -0.260 176.369 176.600 0.048 0.000 1.076 184 E CA -0.455 55.978 56.400 0.055 0.000 0.905 184 E CB 0.979 30.709 29.700 0.050 0.000 0.984 184 E HN 0.691 nan 8.360 nan 0.000 0.427 185 A N 3.537 126.388 122.820 0.052 0.000 2.386 185 A HA 0.229 4.549 4.320 0.001 0.000 0.246 185 A C -2.069 175.534 177.584 0.030 0.000 1.089 185 A CA -1.091 50.973 52.037 0.045 0.000 0.790 185 A CB -0.482 18.553 19.000 0.059 0.000 1.042 185 A HN 0.371 nan 8.150 nan 0.000 0.497 186 P HA 0.253 nan 4.420 nan 0.000 0.262 186 P C -0.187 177.104 177.300 -0.016 0.000 1.182 186 P CA 0.536 63.637 63.100 0.003 0.000 0.761 186 P CB 0.351 32.051 31.700 0.000 0.000 0.795 187 A N 3.347 126.155 122.820 -0.020 0.000 2.511 187 A HA 0.424 4.744 4.320 0.001 0.000 0.242 187 A C 1.534 179.077 177.584 -0.069 0.000 1.069 187 A CA 0.646 52.659 52.037 -0.040 0.000 0.763 187 A CB -1.055 17.927 19.000 -0.029 0.000 1.001 187 A HN 0.918 nan 8.150 nan 0.000 0.498 188 G N 1.152 109.883 108.800 -0.115 0.000 2.157 188 G HA2 -0.172 3.788 3.960 0.001 0.000 0.248 188 G HA3 -0.172 3.788 3.960 0.001 0.000 0.248 188 G C 0.060 174.839 174.900 -0.201 0.000 0.979 188 G CA 0.600 45.611 45.100 -0.148 0.000 0.650 188 G HN 0.776 nan 8.290 nan 0.000 0.529 189 K N 0.185 120.454 120.400 -0.219 0.000 2.426 189 K HA 0.586 4.907 4.320 0.001 0.000 0.251 189 K C -1.052 175.392 176.600 -0.260 0.000 0.941 189 K CA -0.854 55.315 56.287 -0.198 0.000 0.808 189 K CB 1.450 33.913 32.500 -0.061 0.000 1.265 189 K HN 0.253 nan 8.250 nan 0.000 0.432 190 H N 2.100 121.211 119.070 0.069 0.000 2.638 190 H HA 0.423 4.980 4.556 0.001 0.000 0.303 190 H C -0.340 175.061 175.328 0.121 0.000 1.034 190 H CA -0.462 55.681 56.048 0.158 0.000 1.225 190 H CB 0.551 30.442 29.762 0.216 0.000 1.394 190 H HN 0.361 nan 8.280 nan 0.000 0.477 191 I N 5.394 126.085 120.570 0.203 0.000 2.390 191 I HA 0.184 4.355 4.170 0.001 0.000 0.283 191 I C -0.108 176.056 176.117 0.078 0.000 1.016 191 I CA -0.350 61.018 61.300 0.112 0.000 1.151 191 I CB 1.133 39.174 38.000 0.069 0.000 1.293 191 I HN 0.301 nan 8.210 nan 0.000 0.458 192 I N 4.648 125.262 120.570 0.074 0.000 2.336 192 I HA 0.281 4.452 4.170 0.001 0.000 0.292 192 I C 0.431 176.573 176.117 0.042 0.000 0.991 192 I CA -0.114 61.207 61.300 0.035 0.000 1.227 192 I CB 1.631 39.663 38.000 0.054 0.000 1.366 192 I HN 0.427 nan 8.210 nan 0.000 0.466 193 T N 4.517 119.096 114.554 0.041 0.000 2.895 193 T HA 0.610 4.960 4.350 0.001 0.000 0.283 193 T C -0.320 174.449 174.700 0.115 0.000 1.014 193 T CA -0.062 62.057 62.100 0.032 0.000 1.037 193 T CB 1.476 70.315 68.868 -0.049 0.000 1.006 193 T HN 0.855 nan 8.240 nan 0.000 0.468 194 T N 1.271 115.874 114.554 0.082 0.000 2.711 194 T HA 0.431 4.781 4.350 0.001 0.000 0.302 194 T C -0.424 174.318 174.700 0.069 0.000 1.373 194 T CA -0.398 61.805 62.100 0.172 0.000 1.000 194 T CB 1.346 70.348 68.868 0.223 0.000 1.483 194 T HN 0.755 nan 8.240 nan 0.000 0.499 195 T N 1.004 115.616 114.554 0.097 0.000 2.939 195 T HA 0.111 4.462 4.350 0.001 0.000 0.312 195 T C 1.285 176.009 174.700 0.040 0.000 1.064 195 T CA 0.749 62.869 62.100 0.033 0.000 1.136 195 T CB 0.354 69.279 68.868 0.096 0.000 1.035 195 T HN 0.613 nan 8.240 nan 0.000 0.538 196 R N 2.029 122.524 120.500 -0.009 0.000 2.087 196 R HA 0.118 4.459 4.340 0.001 0.000 0.216 196 R C 1.980 178.242 176.300 -0.064 0.000 1.114 196 R CA 1.005 57.089 56.100 -0.026 0.000 1.002 196 R CB -0.100 30.177 30.300 -0.039 0.000 0.903 196 R HN 0.588 nan 8.270 nan 0.000 0.445 197 S N -0.736 114.864 115.700 -0.167 0.000 2.523 197 S HA 0.115 4.586 4.470 0.001 0.000 0.217 197 S C -0.277 174.031 174.600 -0.486 0.000 0.996 197 S CA -0.167 57.820 58.200 -0.354 0.000 0.921 197 S CB 0.490 63.381 63.200 -0.515 0.000 0.829 197 S HN 0.461 nan 8.310 nan 0.000 0.495 198 H N 0.323 119.447 119.070 0.090 0.000 2.562 198 H HA 0.423 4.980 4.556 0.001 0.000 0.249 198 H C 0.088 175.555 175.328 0.231 0.000 1.195 198 H CA -0.223 55.918 56.048 0.155 0.000 0.938 198 H CB 0.467 30.337 29.762 0.180 0.000 1.891 198 H HN 0.072 nan 8.280 nan 0.000 0.595 199 S N 1.463 117.292 115.700 0.215 0.000 2.614 199 S HA 0.346 4.816 4.470 0.001 0.000 0.265 199 S C 0.186 174.855 174.600 0.115 0.000 1.303 199 S CA -0.501 57.807 58.200 0.180 0.000 1.000 199 S CB 0.476 63.746 63.200 0.116 0.000 0.935 199 S HN 0.788 nan 8.310 nan 0.000 0.551 200 N N -0.470 118.273 118.700 0.072 0.000 3.106 200 N HA 0.234 4.975 4.740 0.001 0.000 0.253 200 N C 0.028 175.545 175.510 0.010 0.000 1.506 200 N CA -0.805 52.264 53.050 0.032 0.000 0.876 200 N CB 0.669 39.167 38.487 0.017 0.000 1.452 200 N HN 0.268 nan 8.380 nan 0.000 0.542 201 K N -0.410 119.990 120.400 -0.001 0.000 2.063 201 K HA -0.009 4.312 4.320 0.001 0.000 0.208 201 K C 1.665 178.251 176.600 -0.023 0.000 1.048 201 K CA 1.502 57.785 56.287 -0.008 0.000 0.928 201 K CB -1.055 31.439 32.500 -0.009 0.000 0.713 201 K HN 0.508 nan 8.250 nan 0.000 0.442 202 L N 0.495 121.693 121.223 -0.042 0.000 2.046 202 L HA -0.043 4.297 4.340 0.001 0.000 0.208 202 L C 2.401 179.225 176.870 -0.076 0.000 1.077 202 L CA 1.614 56.413 54.840 -0.067 0.000 0.747 202 L CB -0.541 41.462 42.059 -0.093 0.000 0.896 202 L HN 0.148 nan 8.230 nan 0.000 0.432 203 V N -0.522 119.348 119.914 -0.073 0.000 2.295 203 V HA -0.326 3.794 4.120 0.001 0.000 0.246 203 V C 2.651 178.743 176.094 -0.003 0.000 1.049 203 V CA 2.278 64.548 62.300 -0.049 0.000 1.024 203 V CB -1.190 30.644 31.823 0.018 0.000 0.648 203 V HN 0.756 nan 8.190 nan 0.000 0.447 204 T N -2.713 111.847 114.554 0.009 0.000 2.904 204 T HA -0.162 4.188 4.350 0.001 0.000 0.267 204 T C 1.540 176.242 174.700 0.002 0.000 1.059 204 T CA 1.361 63.472 62.100 0.018 0.000 1.137 204 T CB -0.409 68.472 68.868 0.022 0.000 0.879 204 T HN 0.382 nan 8.240 nan 0.000 0.467 205 D N 0.607 121.000 120.400 -0.013 0.000 2.117 205 D HA -0.047 4.594 4.640 0.001 0.000 0.197 205 D C 2.274 178.555 176.300 -0.031 0.000 0.987 205 D CA 0.748 54.735 54.000 -0.021 0.000 0.829 205 D CB -0.915 39.868 40.800 -0.029 0.000 0.961 205 D HN 0.470 nan 8.370 nan 0.000 0.460 206 C N 0.307 119.580 119.300 -0.044 0.000 2.425 206 C HA -0.060 4.401 4.460 0.001 0.000 0.277 206 C C 2.739 177.707 174.990 -0.037 0.000 1.280 206 C CA 0.213 59.195 59.018 -0.059 0.000 1.744 206 C CB -1.190 26.498 27.740 -0.085 0.000 1.989 206 C HN 0.253 nan 8.230 nan 0.000 0.491 207 I N 1.320 121.884 120.570 -0.010 0.000 2.226 207 I HA -0.148 4.023 4.170 0.001 0.000 0.245 207 I C 2.835 178.965 176.117 0.022 0.000 1.100 207 I CA 1.535 62.844 61.300 0.016 0.000 1.374 207 I CB -0.535 37.489 38.000 0.039 0.000 1.057 207 I HN 0.379 nan 8.210 nan 0.000 0.413 208 A N 0.782 123.610 122.820 0.013 0.000 1.940 208 A HA -0.192 4.129 4.320 0.001 0.000 0.219 208 A C 2.474 180.063 177.584 0.009 0.000 1.176 208 A CA 1.844 53.891 52.037 0.017 0.000 0.631 208 A CB -0.787 18.218 19.000 0.009 0.000 0.814 208 A HN 0.445 nan 8.150 nan 0.000 0.446 209 A N -0.901 121.910 122.820 -0.015 0.000 2.121 209 A HA -0.003 4.318 4.320 0.001 0.000 0.218 209 A C 1.927 179.481 177.584 -0.051 0.000 1.154 209 A CA 1.437 53.451 52.037 -0.038 0.000 0.679 209 A CB -0.446 18.515 19.000 -0.065 0.000 0.795 209 A HN 0.495 nan 8.150 nan 0.000 0.458 210 M N -1.018 118.569 119.600 -0.020 0.000 2.561 210 M HA 0.073 4.554 4.480 0.001 0.000 0.238 210 M C 0.515 176.867 176.300 0.088 0.000 1.131 210 M CA 0.444 55.740 55.300 -0.007 0.000 1.046 210 M CB -1.188 31.470 32.600 0.095 0.000 1.532 210 M HN 0.677 nan 8.290 nan 0.000 0.497 211 N N 2.090 120.844 118.700 0.091 0.000 2.727 211 N HA -0.082 4.658 4.740 0.001 0.000 0.251 211 N C -2.464 173.160 175.510 0.190 0.000 1.040 211 N CA -0.340 52.790 53.050 0.134 0.000 0.712 211 N CB -0.305 38.283 38.487 0.168 0.000 0.912 211 N HN 0.181 nan 8.380 nan 0.000 0.545 212 P HA 0.079 nan 4.420 nan 0.000 0.271 212 P C -0.073 177.318 177.300 0.152 0.000 1.216 212 P CA 0.078 63.292 63.100 0.190 0.000 0.776 212 P CB 0.671 32.451 31.700 0.132 0.000 0.881 213 D N 1.360 121.853 120.400 0.156 0.000 2.213 213 D HA 0.002 4.642 4.640 0.001 0.000 0.205 213 D C 0.029 176.372 176.300 0.070 0.000 0.961 213 D CA 1.313 55.367 54.000 0.091 0.000 0.853 213 D CB 0.317 41.154 40.800 0.062 0.000 0.967 213 D HN 0.492 nan 8.370 nan 0.000 0.496 214 N N -1.043 117.705 118.700 0.080 0.000 2.405 214 N HA 0.322 5.062 4.740 0.001 0.000 0.274 214 N C -1.582 173.967 175.510 0.065 0.000 1.170 214 N CA -0.507 52.579 53.050 0.060 0.000 0.848 214 N CB 3.158 41.673 38.487 0.047 0.000 1.629 214 N HN -0.315 nan 8.380 nan 0.000 0.481 215 V N 1.867 121.812 119.914 0.052 0.000 2.487 215 V HA 0.488 4.608 4.120 0.001 0.000 0.298 215 V C -0.656 175.460 176.094 0.036 0.000 1.028 215 V CA -0.699 61.631 62.300 0.050 0.000 0.860 215 V CB 1.378 33.232 31.823 0.051 0.000 0.991 215 V HN 0.451 nan 8.190 nan 0.000 0.427 216 L N 5.539 126.781 121.223 0.030 0.000 2.295 216 L HA 0.668 5.008 4.340 0.001 0.000 0.285 216 L C 0.033 176.911 176.870 0.014 0.000 1.035 216 L CA -0.699 54.151 54.840 0.015 0.000 0.806 216 L CB 1.270 43.330 42.059 0.002 0.000 1.214 216 L HN 0.459 nan 8.230 nan 0.000 0.426 217 R N 3.736 124.241 120.500 0.008 0.000 2.320 217 R HA 0.577 4.918 4.340 0.001 0.000 0.319 217 R C -0.863 175.429 176.300 -0.013 0.000 0.969 217 R CA -0.402 55.701 56.100 0.006 0.000 0.857 217 R CB 1.842 32.150 30.300 0.014 0.000 1.160 217 R HN 0.547 nan 8.270 nan 0.000 0.491 218 V N -1.362 118.531 119.914 -0.034 0.000 3.130 218 V HA 0.861 4.982 4.120 0.001 0.000 0.310 218 V C 0.188 176.245 176.094 -0.062 0.000 1.158 218 V CA -1.087 61.185 62.300 -0.046 0.000 1.029 218 V CB 2.104 33.893 31.823 -0.056 0.000 1.057 218 V HN 0.627 nan 8.190 nan 0.000 0.436 219 G N -0.040 108.731 108.800 -0.049 0.000 2.476 219 G HA2 0.675 4.636 3.960 0.001 0.000 0.269 219 G HA3 0.675 4.636 3.960 0.001 0.000 0.269 219 G C 0.393 175.251 174.900 -0.070 0.000 1.195 219 G CA -0.069 45.005 45.100 -0.044 0.000 0.843 219 G HN 2.446 nan 8.290 nan 0.000 0.545 220 G N -0.991 107.767 108.800 -0.069 0.000 3.190 220 G HA2 0.339 4.299 3.960 0.001 0.000 0.686 220 G HA3 0.339 4.299 3.960 0.001 0.000 0.686 220 G C 0.728 175.534 174.900 -0.157 0.000 1.033 220 G CA 0.121 45.172 45.100 -0.081 0.000 0.797 220 G HN 1.663 nan 8.290 nan 0.000 0.567 221 A N 1.638 124.393 122.820 -0.108 0.000 1.898 221 A HA 0.336 4.657 4.320 0.001 0.000 0.216 221 A C 2.817 180.332 177.584 -0.115 0.000 1.181 221 A CA 2.478 54.456 52.037 -0.099 0.000 0.620 221 A CB -0.807 18.204 19.000 0.019 0.000 0.819 221 A HN 2.319 nan 8.150 nan 0.000 0.442 222 G N 0.198 108.953 108.800 -0.075 0.000 2.421 222 G HA2 -0.337 3.624 3.960 0.001 0.000 0.216 222 G HA3 -0.337 3.624 3.960 0.001 0.000 0.216 222 G C 1.506 176.335 174.900 -0.118 0.000 1.171 222 G CA 1.385 46.437 45.100 -0.081 0.000 0.775 222 G HN 0.593 nan 8.290 nan 0.000 0.543 223 N N 0.672 119.302 118.700 -0.117 0.000 2.104 223 N HA -0.087 4.654 4.740 0.001 0.000 0.190 223 N C 2.084 177.488 175.510 -0.177 0.000 1.024 223 N CA 1.454 54.434 53.050 -0.117 0.000 0.853 223 N CB -0.238 38.194 38.487 -0.092 0.000 1.008 223 N HN 0.332 nan 8.380 nan 0.000 0.424 224 K N -0.659 119.566 120.400 -0.292 0.000 2.155 224 K HA -0.026 4.294 4.320 0.001 0.000 0.203 224 K C 1.655 178.084 176.600 -0.286 0.000 1.052 224 K CA 0.700 56.739 56.287 -0.413 0.000 0.948 224 K CB -0.001 31.948 32.500 -0.918 0.000 0.728 224 K HN 0.169 nan 8.250 nan 0.000 0.448 225 I N 1.282 121.724 120.570 -0.213 0.000 2.353 225 I HA -0.200 3.971 4.170 0.001 0.000 0.248 225 I C 1.927 177.940 176.117 -0.173 0.000 1.119 225 I CA 1.102 62.322 61.300 -0.133 0.000 1.417 225 I CB -0.130 37.806 38.000 -0.106 0.000 1.078 225 I HN 0.090 nan 8.210 nan 0.000 0.421 226 I N -0.272 120.188 120.570 -0.184 0.000 2.226 226 I HA -0.347 3.824 4.170 0.001 0.000 0.245 226 I C 2.414 178.451 176.117 -0.134 0.000 1.100 226 I CA 1.283 62.465 61.300 -0.197 0.000 1.374 226 I CB -0.459 37.457 38.000 -0.140 0.000 1.057 226 I HN 0.319 nan 8.210 nan 0.000 0.413 227 Q N 0.446 120.182 119.800 -0.107 0.000 2.135 227 Q HA -0.200 4.141 4.340 0.001 0.000 0.204 227 Q C 2.400 178.368 176.000 -0.053 0.000 0.981 227 Q CA 1.420 57.182 55.803 -0.068 0.000 0.856 227 Q CB -0.144 28.545 28.738 -0.081 0.000 0.902 227 Q HN 0.554 nan 8.270 nan 0.000 0.425 228 L N 0.586 121.769 121.223 -0.067 0.000 2.027 228 L HA -0.167 4.174 4.340 0.001 0.000 0.206 228 L C 2.494 179.347 176.870 -0.029 0.000 1.074 228 L CA 1.050 55.873 54.840 -0.029 0.000 0.745 228 L CB -0.657 41.396 42.059 -0.010 0.000 0.898 228 L HN 0.352 nan 8.230 nan 0.000 0.433 229 I N -2.644 117.869 120.570 -0.096 0.000 2.830 229 I HA -0.139 4.032 4.170 0.001 0.000 0.263 229 I C 1.455 177.583 176.117 0.018 0.000 1.230 229 I CA 1.355 62.600 61.300 -0.092 0.000 1.480 229 I CB -0.329 37.449 38.000 -0.371 0.000 1.095 229 I HN 0.295 nan 8.210 nan 0.000 0.455 230 E N 1.369 121.571 120.200 0.003 0.000 2.481 230 E HA 0.204 4.555 4.350 0.001 0.000 0.198 230 E C 1.246 177.879 176.600 0.055 0.000 1.027 230 E CA 0.405 56.845 56.400 0.066 0.000 0.900 230 E CB 0.557 30.294 29.700 0.061 0.000 0.993 230 E HN 0.710 nan 8.360 nan 0.000 0.482 231 G N 2.511 111.334 108.800 0.039 0.000 2.160 231 G HA2 -0.337 3.623 3.960 0.001 0.000 0.251 231 G HA3 -0.337 3.623 3.960 0.001 0.000 0.251 231 G C 0.829 175.748 174.900 0.032 0.000 1.008 231 G CA 0.648 45.772 45.100 0.040 0.000 0.724 231 G HN 0.233 nan 8.290 nan 0.000 0.514 232 K N -0.360 120.053 120.400 0.022 0.000 2.305 232 K HA 0.452 4.773 4.320 0.001 0.000 0.199 232 K C 1.182 177.790 176.600 0.014 0.000 1.047 232 K CA 1.148 57.445 56.287 0.018 0.000 0.976 232 K CB 0.390 32.897 32.500 0.012 0.000 0.765 232 K HN 0.797 nan 8.250 nan 0.000 0.474 233 A N 0.540 123.366 122.820 0.010 0.000 2.498 233 A HA 0.353 4.673 4.320 0.001 0.000 0.298 233 A C 0.478 178.076 177.584 0.024 0.000 1.075 233 A CA -0.614 51.431 52.037 0.012 0.000 0.714 233 A CB 1.550 20.544 19.000 -0.011 0.000 1.299 233 A HN 0.047 nan 8.150 nan 0.000 0.407 234 S N -0.123 115.597 115.700 0.034 0.000 2.492 234 S HA 0.574 5.045 4.470 0.001 0.000 0.218 234 S C 0.625 175.157 174.600 -0.113 0.000 1.016 234 S CA 0.799 59.035 58.200 0.059 0.000 0.916 234 S CB 0.084 63.410 63.200 0.210 0.000 0.791 234 S HN 2.224 nan 8.310 nan 0.000 0.513 235 A N 0.557 123.230 122.820 -0.243 0.000 2.594 235 A HA 0.623 4.944 4.320 0.001 0.000 0.295 235 A C -2.003 175.529 177.584 -0.087 0.000 1.071 235 A CA -0.630 51.180 52.037 -0.379 0.000 0.685 235 A CB 0.933 19.263 19.000 -1.117 0.000 1.285 235 A HN 0.435 nan 8.150 nan 0.000 0.405 236 Y N 1.867 122.074 120.300 -0.154 0.000 2.328 236 Y HA 0.624 5.175 4.550 0.001 0.000 0.333 236 Y C -1.432 174.445 175.900 -0.038 0.000 0.958 236 Y CA -1.666 56.392 58.100 -0.070 0.000 1.167 236 Y CB 1.361 39.794 38.460 -0.045 0.000 1.151 236 Y HN 0.474 nan 8.280 nan 0.000 0.470 237 V N 8.475 128.457 119.914 0.113 0.000 2.443 237 V HA 0.352 4.473 4.120 0.001 0.000 0.293 237 V C -1.356 174.799 176.094 0.101 0.000 1.021 237 V CA -0.770 61.517 62.300 -0.021 0.000 0.848 237 V CB 1.382 33.194 31.823 -0.018 0.000 0.998 237 V HN 0.596 nan 8.190 nan 0.000 0.424 238 F N 4.891 124.725 119.950 -0.192 0.000 2.824 238 F HA 0.718 5.246 4.527 0.001 0.000 0.375 238 F C 0.396 176.128 175.800 -0.113 0.000 1.190 238 F CA -0.951 56.987 58.000 -0.104 0.000 1.180 238 F CB 1.115 40.054 39.000 -0.102 0.000 1.477 238 F HN 0.527 nan 8.300 nan 0.000 0.542 239 A N 3.865 126.493 122.820 -0.320 0.000 3.056 239 A HA 0.598 4.919 4.320 0.001 0.000 0.274 239 A C 0.116 177.407 177.584 -0.489 0.000 1.661 239 A CA 0.387 52.218 52.037 -0.343 0.000 1.363 239 A CB -0.411 18.461 19.000 -0.213 0.000 1.139 239 A HN 0.623 nan 8.150 nan 0.000 0.598 240 S N 1.244 116.513 115.700 -0.719 0.000 2.565 240 S HA 0.651 5.122 4.470 0.001 0.000 0.274 240 S C -3.291 170.998 174.600 -0.519 0.000 1.144 240 S CA -0.973 56.816 58.200 -0.684 0.000 0.849 240 S CB 1.460 64.061 63.200 -0.999 0.000 1.103 240 S HN 0.241 nan 8.310 nan 0.000 0.455 241 P HA 0.529 nan 4.420 nan 0.000 0.274 241 P C 0.727 178.043 177.300 0.026 0.000 1.256 241 P CA 0.879 63.923 63.100 -0.093 0.000 0.795 241 P CB 0.631 32.293 31.700 -0.063 0.000 1.038 242 G N -1.450 107.406 108.800 0.095 0.000 3.134 242 G HA2 -0.148 3.813 3.960 0.001 0.000 0.195 242 G HA3 -0.148 3.813 3.960 0.001 0.000 0.195 242 G C 0.055 175.004 174.900 0.081 0.000 1.054 242 G CA 0.103 45.282 45.100 0.132 0.000 0.828 242 G HN 0.831 nan 8.290 nan 0.000 0.462 243 C N 1.291 120.674 119.300 0.137 0.000 2.335 243 C HA 0.940 5.400 4.460 0.001 0.000 0.363 243 C C 0.269 175.165 174.990 -0.157 0.000 1.198 243 C CA -1.091 57.913 59.018 -0.024 0.000 2.279 243 C CB 1.407 29.125 27.740 -0.038 0.000 2.334 243 C HN 0.511 nan 8.230 nan 0.000 0.559 244 K N 0.216 120.398 120.400 -0.363 0.000 2.349 244 K HA 0.371 4.692 4.320 0.001 0.000 0.243 244 K C 0.466 176.594 176.600 -0.787 0.000 1.058 244 K CA -0.856 55.013 56.287 -0.697 0.000 0.871 244 K CB 1.108 32.888 32.500 -1.200 0.000 1.337 244 K HN 0.409 nan 8.250 nan 0.000 0.469 245 K N 0.410 120.267 120.400 -0.905 0.000 2.103 245 K HA -0.148 4.172 4.320 0.001 0.000 0.207 245 K C 1.879 178.223 176.600 -0.427 0.000 1.048 245 K CA 1.726 57.548 56.287 -0.776 0.000 0.930 245 K CB -0.234 31.404 32.500 -1.437 0.000 0.716 245 K HN 0.658 nan 8.250 nan 0.000 0.444 246 W N 1.769 123.054 121.300 -0.024 0.000 2.525 246 W HA 0.008 4.668 4.660 0.001 0.000 0.259 246 W C 0.957 177.496 176.519 0.034 0.000 1.253 246 W CA 0.287 57.695 57.345 0.105 0.000 1.262 246 W CB -0.551 29.011 29.460 0.170 0.000 1.122 246 W HN -0.075 nan 8.180 nan 0.000 0.607 247 D N 0.669 121.069 120.400 -0.000 0.000 2.194 247 D HA -0.112 4.528 4.640 0.001 0.000 0.204 247 D C 1.934 178.246 176.300 0.020 0.000 0.964 247 D CA 2.456 56.487 54.000 0.052 0.000 0.846 247 D CB -0.256 40.526 40.800 -0.029 0.000 0.962 247 D HN 0.401 nan 8.370 nan 0.000 0.490 248 T N -2.462 112.082 114.554 -0.018 0.000 2.990 248 T HA 0.032 4.383 4.350 0.001 0.000 0.250 248 T C 2.122 176.802 174.700 -0.033 0.000 1.041 248 T CA -0.144 61.959 62.100 0.006 0.000 1.010 248 T CB -0.364 68.518 68.868 0.024 0.000 1.003 248 T HN 0.084 nan 8.240 nan 0.000 0.499 249 C N 2.120 121.364 119.300 -0.093 0.000 2.455 249 C HA 0.254 4.715 4.460 0.001 0.000 0.281 249 C C 3.214 178.051 174.990 -0.253 0.000 1.237 249 C CA 1.224 59.987 59.018 -0.424 0.000 1.726 249 C CB -1.367 26.115 27.740 -0.430 0.000 2.068 249 C HN 0.679 nan 8.230 nan 0.000 0.466 250 A N 1.185 123.944 122.820 -0.102 0.000 1.902 250 A HA -0.017 4.304 4.320 0.001 0.000 0.217 250 A C 0.134 177.665 177.584 -0.087 0.000 1.181 250 A CA 1.968 53.965 52.037 -0.066 0.000 0.623 250 A CB -1.958 17.040 19.000 -0.003 0.000 0.818 250 A HN 0.568 nan 8.150 nan 0.000 0.443 251 P HA -0.189 nan 4.420 nan 0.000 0.217 251 P C 1.325 178.530 177.300 -0.158 0.000 1.150 251 P CA 1.573 64.614 63.100 -0.099 0.000 0.832 251 P CB -0.146 31.520 31.700 -0.058 0.000 0.787 252 E N -0.449 119.627 120.200 -0.207 0.000 2.150 252 E HA -0.104 4.247 4.350 0.001 0.000 0.193 252 E C 1.628 177.948 176.600 -0.466 0.000 0.985 252 E CA 0.961 57.117 56.400 -0.407 0.000 0.814 252 E CB -1.057 28.405 29.700 -0.395 0.000 0.752 252 E HN -0.012 nan 8.360 nan 0.000 0.466 253 V N 1.569 121.338 119.914 -0.242 0.000 2.295 253 V HA -0.250 3.870 4.120 0.001 0.000 0.246 253 V C 2.435 178.482 176.094 -0.078 0.000 1.049 253 V CA 1.408 63.642 62.300 -0.111 0.000 1.024 253 V CB -0.422 31.364 31.823 -0.062 0.000 0.648 253 V HN 0.357 nan 8.190 nan 0.000 0.447 254 I N -0.402 120.107 120.570 -0.102 0.000 2.179 254 I HA -0.213 3.958 4.170 0.001 0.000 0.242 254 I C 2.386 178.442 176.117 -0.102 0.000 1.088 254 I CA 1.658 62.896 61.300 -0.104 0.000 1.357 254 I CB -1.267 36.641 38.000 -0.153 0.000 1.051 254 I HN 0.318 nan 8.210 nan 0.000 0.409 255 L N 0.577 121.722 121.223 -0.130 0.000 2.056 255 L HA -0.193 4.147 4.340 0.001 0.000 0.207 255 L C 2.597 179.498 176.870 0.052 0.000 1.078 255 L CA 1.912 56.708 54.840 -0.073 0.000 0.749 255 L CB -0.894 41.108 42.059 -0.096 0.000 0.901 255 L HN 0.283 nan 8.230 nan 0.000 0.433 256 H N -1.256 117.797 119.070 -0.028 0.000 2.387 256 H HA -0.059 4.497 4.556 0.001 0.000 0.299 256 H C 2.105 177.421 175.328 -0.020 0.000 1.090 256 H CA 0.624 56.659 56.048 -0.021 0.000 1.332 256 H CB 0.057 29.810 29.762 -0.015 0.000 1.386 256 H HN 0.533 nan 8.280 nan 0.000 0.516 257 A N 0.948 123.823 122.820 0.091 0.000 2.070 257 A HA -0.095 4.226 4.320 0.001 0.000 0.220 257 A C 2.050 179.624 177.584 -0.016 0.000 1.159 257 A CA 1.522 53.566 52.037 0.012 0.000 0.656 257 A CB -0.348 18.620 19.000 -0.054 0.000 0.800 257 A HN 0.322 nan 8.150 nan 0.000 0.453 258 V N -4.709 115.214 119.914 0.015 0.000 3.177 258 V HA 0.616 4.737 4.120 0.001 0.000 0.342 258 V C 1.036 177.153 176.094 0.038 0.000 1.379 258 V CA 0.392 62.705 62.300 0.021 0.000 1.191 258 V CB -0.757 31.108 31.823 0.070 0.000 1.167 258 V HN 1.324 nan 8.190 nan 0.000 0.471 259 G N -0.678 108.148 108.800 0.044 0.000 2.175 259 G HA2 -0.126 3.835 3.960 0.001 0.000 0.244 259 G HA3 -0.126 3.835 3.960 0.001 0.000 0.244 259 G C 0.594 175.529 174.900 0.059 0.000 0.982 259 G CA 0.051 45.175 45.100 0.039 0.000 0.641 259 G HN 1.322 nan 8.290 nan 0.000 0.527 260 G N -0.639 108.219 108.800 0.097 0.000 2.535 260 G HA2 0.614 4.574 3.960 0.001 0.000 0.282 260 G HA3 0.614 4.574 3.960 0.001 0.000 0.282 260 G C -0.196 174.807 174.900 0.172 0.000 1.350 260 G CA 0.190 45.367 45.100 0.127 0.000 1.039 260 G HN 0.685 nan 8.290 nan 0.000 0.509 261 K N -1.044 119.451 120.400 0.158 0.000 2.535 261 K HA 0.534 4.854 4.320 0.001 0.000 0.251 261 K C -1.963 174.715 176.600 0.131 0.000 0.942 261 K CA -0.674 55.650 56.287 0.062 0.000 0.798 261 K CB 1.978 34.212 32.500 -0.443 0.000 1.267 261 K HN 0.394 nan 8.250 nan 0.000 0.434 262 L N 3.796 125.186 121.223 0.278 0.000 2.409 262 L HA 0.656 4.996 4.340 0.001 0.000 0.272 262 L C -0.996 175.950 176.870 0.127 0.000 0.980 262 L CA -0.022 54.900 54.840 0.136 0.000 0.826 262 L CB 2.031 44.087 42.059 -0.005 0.000 1.268 262 L HN 0.985 nan 8.230 nan 0.000 0.407 263 T N -0.754 113.869 114.554 0.115 0.000 2.654 263 T HA 0.506 4.857 4.350 0.001 0.000 0.289 263 T C -0.749 173.981 174.700 0.051 0.000 1.062 263 T CA -0.687 61.467 62.100 0.089 0.000 1.041 263 T CB 1.321 70.272 68.868 0.138 0.000 1.417 263 T HN 0.596 nan 8.240 nan 0.000 0.510 264 D N -0.240 120.184 120.400 0.040 0.000 2.447 264 D HA 0.245 4.886 4.640 0.001 0.000 0.265 264 D C 1.087 177.389 176.300 0.004 0.000 1.250 264 D CA -1.009 52.998 54.000 0.012 0.000 1.046 264 D CB 0.128 40.947 40.800 0.031 0.000 1.095 264 D HN 0.325 nan 8.370 nan 0.000 0.555 265 I N -0.409 120.107 120.570 -0.089 0.000 2.756 265 I HA -0.179 3.992 4.170 0.001 0.000 0.262 265 I C 1.775 177.751 176.117 -0.235 0.000 1.225 265 I CA 1.057 62.238 61.300 -0.199 0.000 1.472 265 I CB -0.414 37.397 38.000 -0.315 0.000 1.094 265 I HN 0.355 nan 8.210 nan 0.000 0.454 266 H N -0.619 118.435 119.070 -0.026 0.000 2.544 266 H HA 0.283 4.840 4.556 0.001 0.000 0.269 266 H C 1.815 177.155 175.328 0.020 0.000 0.970 266 H CA 0.931 56.970 56.048 -0.016 0.000 1.219 266 H CB 0.336 30.084 29.762 -0.024 0.000 1.421 266 H HN 0.379 nan 8.280 nan 0.000 0.555 267 G N 1.055 109.954 108.800 0.165 0.000 2.179 267 G HA2 -0.231 3.729 3.960 0.001 0.000 0.220 267 G HA3 -0.231 3.729 3.960 0.001 0.000 0.220 267 G C -0.025 174.945 174.900 0.116 0.000 0.990 267 G CA -0.377 44.833 45.100 0.184 0.000 0.646 267 G HN 0.251 nan 8.290 nan 0.000 0.517 268 N N 2.212 120.969 118.700 0.095 0.000 2.513 268 N HA 0.397 5.138 4.740 0.001 0.000 0.268 268 N C -2.576 172.949 175.510 0.024 0.000 1.180 268 N CA -0.731 52.342 53.050 0.038 0.000 0.948 268 N CB 1.045 39.538 38.487 0.010 0.000 1.083 268 N HN 0.159 nan 8.380 nan 0.000 0.455 269 P HA 0.126 nan 4.420 nan 0.000 0.272 269 P C 0.022 177.304 177.300 -0.030 0.000 1.223 269 P CA -0.090 63.019 63.100 0.015 0.000 0.784 269 P CB 0.728 32.440 31.700 0.020 0.000 0.923 270 L N 2.360 123.555 121.223 -0.047 0.000 2.395 270 L HA 0.245 4.586 4.340 0.001 0.000 0.269 270 L C 0.860 177.531 176.870 -0.331 0.000 1.133 270 L CA -0.445 54.252 54.840 -0.237 0.000 0.812 270 L CB 0.325 42.187 42.059 -0.329 0.000 1.125 270 L HN 0.277 nan 8.230 nan 0.000 0.452 271 Q N 1.637 121.150 119.800 -0.479 0.000 2.266 271 Q HA 0.306 4.647 4.340 0.001 0.000 0.261 271 Q C -1.024 174.605 176.000 -0.619 0.000 0.985 271 Q CA -0.340 55.256 55.803 -0.345 0.000 0.873 271 Q CB 1.967 30.614 28.738 -0.153 0.000 1.306 271 Q HN 0.466 nan 8.270 nan 0.000 0.447 272 Y N -0.192 120.107 120.300 -0.002 0.000 2.738 272 Y HA 0.058 4.609 4.550 0.001 0.000 0.249 272 Y C 0.327 176.470 175.900 0.405 0.000 1.153 272 Y CA -0.766 57.388 58.100 0.089 0.000 1.165 272 Y CB 0.824 39.296 38.460 0.020 0.000 1.235 272 Y HN 0.501 nan 8.280 nan 0.000 0.559 273 D N 0.588 121.192 120.400 0.339 0.000 2.360 273 D HA -0.023 4.618 4.640 0.001 0.000 0.242 273 D C 1.185 177.688 176.300 0.339 0.000 1.184 273 D CA -0.217 53.950 54.000 0.279 0.000 0.930 273 D CB 1.412 42.299 40.800 0.145 0.000 1.161 273 D HN 0.313 nan 8.370 nan 0.000 0.447 274 K N 0.170 120.692 120.400 0.202 0.000 2.211 274 K HA -0.181 4.140 4.320 0.001 0.000 0.204 274 K C 0.865 177.565 176.600 0.167 0.000 1.047 274 K CA 1.176 57.540 56.287 0.128 0.000 0.935 274 K CB 0.134 32.660 32.500 0.042 0.000 0.728 274 K HN 0.309 nan 8.250 nan 0.000 0.452 275 E N 0.919 121.213 120.200 0.158 0.000 2.474 275 E HA 0.028 4.379 4.350 0.001 0.000 0.195 275 E C 0.138 176.822 176.600 0.140 0.000 1.039 275 E CA -0.054 56.422 56.400 0.126 0.000 0.881 275 E CB 0.505 30.248 29.700 0.072 0.000 0.970 275 E HN 0.119 nan 8.360 nan 0.000 0.486 276 V N 2.927 122.962 119.914 0.201 0.000 2.843 276 V HA -0.039 4.081 4.120 0.001 0.000 0.305 276 V C 0.493 176.680 176.094 0.155 0.000 1.065 276 V CA -0.280 62.100 62.300 0.134 0.000 1.116 276 V CB 0.538 32.410 31.823 0.081 0.000 0.968 276 V HN 0.188 nan 8.190 nan 0.000 0.487 277 K N 4.615 125.036 120.400 0.036 0.000 2.382 277 K HA 0.115 4.436 4.320 0.001 0.000 0.275 277 K C 0.729 177.363 176.600 0.056 0.000 1.009 277 K CA 0.231 56.516 56.287 -0.004 0.000 0.970 277 K CB 0.394 32.864 32.500 -0.050 0.000 0.934 277 K HN 0.807 nan 8.250 nan 0.000 0.479 278 H N 0.707 119.762 119.070 -0.025 0.000 2.389 278 H HA -0.081 4.475 4.556 0.001 0.000 0.299 278 H C 0.508 175.644 175.328 -0.320 0.000 1.081 278 H CA 0.385 56.336 56.048 -0.161 0.000 1.345 278 H CB 0.071 29.794 29.762 -0.065 0.000 1.393 278 H HN 0.485 nan 8.280 nan 0.000 0.520 279 M N 2.317 121.872 119.600 -0.074 0.000 2.238 279 M HA -0.016 4.465 4.480 0.001 0.000 0.350 279 M C -0.560 175.649 176.300 -0.151 0.000 1.321 279 M CA -0.117 55.112 55.300 -0.118 0.000 1.097 279 M CB 0.434 32.998 32.600 -0.059 0.000 1.713 279 M HN 0.003 nan 8.290 nan 0.000 0.455 280 N N 2.888 121.492 118.700 -0.160 0.000 2.807 280 N HA 0.101 4.841 4.740 0.001 0.000 0.259 280 N C 0.439 175.900 175.510 -0.081 0.000 1.149 280 N CA 0.148 53.117 53.050 -0.135 0.000 1.042 280 N CB 0.275 38.683 38.487 -0.132 0.000 1.367 280 N HN 0.774 nan 8.380 nan 0.000 0.516 281 S N -0.175 115.480 115.700 -0.076 0.000 2.489 281 S HA -0.004 4.466 4.470 0.001 0.000 0.228 281 S C 1.258 175.826 174.600 -0.053 0.000 0.995 281 S CA 0.213 58.377 58.200 -0.059 0.000 0.934 281 S CB 0.224 63.394 63.200 -0.051 0.000 0.771 281 S HN 0.377 nan 8.310 nan 0.000 0.522 282 A N 0.856 123.654 122.820 -0.037 0.000 2.610 282 A HA 0.689 5.009 4.320 0.001 0.000 0.286 282 A C 1.150 178.686 177.584 -0.079 0.000 1.306 282 A CA -0.043 51.985 52.037 -0.014 0.000 0.942 282 A CB -1.003 18.077 19.000 0.133 0.000 1.112 282 A HN 1.357 nan 8.150 nan 0.000 0.527 283 G N -1.144 107.591 108.800 -0.108 0.000 2.698 283 G HA2 0.011 3.971 3.960 0.001 0.000 0.233 283 G HA3 0.011 3.971 3.960 0.001 0.000 0.233 283 G C -0.503 174.360 174.900 -0.062 0.000 1.352 283 G CA -0.243 44.782 45.100 -0.124 0.000 0.879 283 G HN 1.156 nan 8.290 nan 0.000 0.567 284 V N -0.009 119.864 119.914 -0.068 0.000 2.686 284 V HA 0.692 4.813 4.120 0.001 0.000 0.306 284 V C -0.492 175.457 176.094 -0.241 0.000 1.065 284 V CA -0.467 61.742 62.300 -0.153 0.000 0.894 284 V CB 1.593 33.272 31.823 -0.241 0.000 1.004 284 V HN 1.280 nan 8.190 nan 0.000 0.424 285 L N 4.415 125.550 121.223 -0.147 0.000 2.406 285 L HA 0.994 5.335 4.340 0.001 0.000 0.272 285 L C -0.302 176.596 176.870 0.046 0.000 0.980 285 L CA -0.181 54.605 54.840 -0.091 0.000 0.831 285 L CB 1.499 43.542 42.059 -0.026 0.000 1.253 285 L HN 0.876 nan 8.230 nan 0.000 0.406 286 A N 3.894 126.729 122.820 0.025 0.000 2.515 286 A HA 1.041 5.362 4.320 0.001 0.000 0.298 286 A C -1.375 176.306 177.584 0.162 0.000 1.059 286 A CA 0.050 52.181 52.037 0.158 0.000 0.698 286 A CB 1.758 20.834 19.000 0.128 0.000 1.289 286 A HN 1.442 nan 8.150 nan 0.000 0.404 287 A N 0.504 123.471 122.820 0.244 0.000 2.606 287 A HA 0.646 4.967 4.320 0.001 0.000 0.293 287 A C -0.024 177.674 177.584 0.191 0.000 1.082 287 A CA -0.177 51.973 52.037 0.189 0.000 0.685 287 A CB 0.672 19.835 19.000 0.271 0.000 1.284 287 A HN 1.806 nan 8.150 nan 0.000 0.408 288 L N 0.233 121.543 121.223 0.145 0.000 2.102 288 L HA 0.316 4.657 4.340 0.001 0.000 0.202 288 L C 0.697 177.658 176.870 0.151 0.000 1.076 288 L CA 1.652 56.566 54.840 0.124 0.000 0.761 288 L CB -0.192 41.921 42.059 0.089 0.000 0.921 288 L HN 0.681 nan 8.230 nan 0.000 0.444 289 R N -0.073 120.537 120.500 0.183 0.000 2.854 289 R HA 0.341 4.682 4.340 0.001 0.000 0.271 289 R C -0.326 176.142 176.300 0.279 0.000 0.994 289 R CA -0.513 55.701 56.100 0.191 0.000 0.945 289 R CB 0.853 31.237 30.300 0.141 0.000 1.194 289 R HN 0.173 nan 8.270 nan 0.000 0.476 290 N N 0.688 119.534 118.700 0.243 0.000 2.741 290 N HA -0.262 4.479 4.740 0.001 0.000 0.250 290 N C 0.761 176.483 175.510 0.354 0.000 1.115 290 N CA 0.995 54.194 53.050 0.247 0.000 0.724 290 N CB -1.355 37.246 38.487 0.191 0.000 1.090 290 N HN 0.725 nan 8.380 nan 0.000 0.558 291 Y N 1.351 121.810 120.300 0.265 0.000 2.139 291 Y HA -0.264 4.287 4.550 0.002 0.000 0.282 291 Y C 2.048 178.061 175.900 0.188 0.000 1.179 291 Y CA 2.204 60.463 58.100 0.266 0.000 1.161 291 Y CB 0.088 38.643 38.460 0.158 0.000 0.970 291 Y HN 0.114 nan 8.280 nan 0.000 0.511 292 E N -0.700 119.628 120.200 0.214 0.000 2.153 292 E HA -0.245 4.106 4.350 0.001 0.000 0.194 292 E C 1.940 178.494 176.600 -0.076 0.000 0.988 292 E CA 1.361 57.805 56.400 0.073 0.000 0.811 292 E CB -0.864 28.921 29.700 0.141 0.000 0.746 292 E HN 0.739 nan 8.360 nan 0.000 0.466 293 Y N 0.897 121.084 120.300 -0.188 0.000 2.089 293 Y HA -0.319 4.231 4.550 0.001 0.000 0.282 293 Y C 2.038 177.688 175.900 -0.416 0.000 1.139 293 Y CA 1.764 59.659 58.100 -0.341 0.000 1.123 293 Y CB -0.695 37.468 38.460 -0.495 0.000 0.980 293 Y HN -0.043 nan 8.280 nan 0.000 0.493 294 Y N 0.164 120.277 120.300 -0.312 0.000 2.181 294 Y HA -0.179 4.372 4.550 0.001 0.000 0.288 294 Y C 2.758 178.369 175.900 -0.481 0.000 1.146 294 Y CA 1.240 59.074 58.100 -0.444 0.000 1.164 294 Y CB -1.330 36.994 38.460 -0.228 0.000 0.982 294 Y HN 0.260 nan 8.280 nan 0.000 0.515 295 A N 0.070 122.635 122.820 -0.424 0.000 1.908 295 A HA -0.254 4.067 4.320 0.001 0.000 0.218 295 A C 2.446 179.874 177.584 -0.261 0.000 1.181 295 A CA 2.294 54.103 52.037 -0.381 0.000 0.627 295 A CB -1.203 17.530 19.000 -0.445 0.000 0.818 295 A HN 0.510 nan 8.150 nan 0.000 0.445 296 S N -1.135 114.393 115.700 -0.287 0.000 2.474 296 S HA -0.063 4.407 4.470 0.001 0.000 0.235 296 S C 1.685 176.125 174.600 -0.268 0.000 0.997 296 S CA 0.838 58.898 58.200 -0.233 0.000 0.949 296 S CB -0.220 62.854 63.200 -0.210 0.000 0.766 296 S HN 0.499 nan 8.310 nan 0.000 0.517 297 R N 0.922 121.201 120.500 -0.369 0.000 2.312 297 R HA 0.334 4.675 4.340 0.001 0.000 0.205 297 R C -0.030 176.142 176.300 -0.213 0.000 0.904 297 R CA -0.011 55.892 56.100 -0.329 0.000 1.052 297 R CB -0.519 29.487 30.300 -0.490 0.000 1.014 297 R HN 0.356 nan 8.270 nan 0.000 0.503 298 V N 4.965 124.762 119.914 -0.195 0.000 2.493 298 V HA 0.035 4.155 4.120 0.001 0.000 0.292 298 V C -1.951 174.066 176.094 -0.130 0.000 1.016 298 V CA -0.933 61.272 62.300 -0.158 0.000 1.097 298 V CB 0.248 31.968 31.823 -0.172 0.000 0.947 298 V HN 0.028 nan 8.190 nan 0.000 0.479 299 P HA 0.297 nan 4.420 nan 0.000 0.271 299 P C 0.917 178.170 177.300 -0.079 0.000 1.218 299 P CA 0.230 63.278 63.100 -0.085 0.000 0.780 299 P CB 0.641 32.297 31.700 -0.072 0.000 0.901 300 E N 1.333 121.499 120.200 -0.057 0.000 2.160 300 E HA -0.223 4.128 4.350 0.001 0.000 0.195 300 E C 1.861 178.439 176.600 -0.036 0.000 0.991 300 E CA 2.135 58.512 56.400 -0.039 0.000 0.810 300 E CB -1.481 28.203 29.700 -0.025 0.000 0.742 300 E HN 0.599 nan 8.360 nan 0.000 0.466 301 S N -0.128 115.548 115.700 -0.041 0.000 2.402 301 S HA -0.091 4.380 4.470 0.001 0.000 0.229 301 S C 2.227 176.797 174.600 -0.050 0.000 1.021 301 S CA 1.207 59.385 58.200 -0.037 0.000 0.974 301 S CB -0.214 62.965 63.200 -0.035 0.000 0.800 301 S HN 0.378 nan 8.310 nan 0.000 0.484 302 V N 2.481 122.351 119.914 -0.073 0.000 2.307 302 V HA -0.133 3.987 4.120 0.001 0.000 0.245 302 V C 2.653 178.673 176.094 -0.123 0.000 1.045 302 V CA 1.917 64.156 62.300 -0.102 0.000 1.024 302 V CB -0.660 31.087 31.823 -0.125 0.000 0.651 302 V HN 0.503 nan 8.190 nan 0.000 0.449 303 K N 0.799 121.120 120.400 -0.132 0.000 2.063 303 K HA -0.157 4.164 4.320 0.001 0.000 0.208 303 K C 2.241 178.887 176.600 0.077 0.000 1.048 303 K CA 1.874 58.090 56.287 -0.120 0.000 0.928 303 K CB -0.426 32.049 32.500 -0.041 0.000 0.713 303 K HN 0.544 nan 8.250 nan 0.000 0.442 304 S N 1.197 116.919 115.700 0.035 0.000 2.447 304 S HA -0.077 4.394 4.470 0.001 0.000 0.233 304 S C 2.099 176.711 174.600 0.019 0.000 1.006 304 S CA 0.973 59.195 58.200 0.038 0.000 0.957 304 S CB -0.158 63.048 63.200 0.009 0.000 0.773 304 S HN 0.370 nan 8.310 nan 0.000 0.507 305 A N 0.707 123.523 122.820 -0.007 0.000 2.119 305 A HA 0.364 4.685 4.320 0.001 0.000 0.216 305 A C 0.809 178.382 177.584 -0.019 0.000 1.152 305 A CA 0.414 52.437 52.037 -0.022 0.000 0.708 305 A CB -0.213 18.760 19.000 -0.045 0.000 0.805 305 A HN 0.472 nan 8.150 nan 0.000 0.460 306 L N 1.373 122.601 121.223 0.009 0.000 2.353 306 L HA 0.431 4.772 4.340 0.001 0.000 0.270 306 L C -0.993 175.961 176.870 0.140 0.000 1.003 306 L CA -0.275 54.580 54.840 0.024 0.000 0.862 306 L CB 1.438 43.467 42.059 -0.049 0.000 1.221 306 L HN 0.160 nan 8.230 nan 0.000 0.430 307 I N 4.656 125.256 120.570 0.049 0.000 2.342 307 I HA 0.306 4.477 4.170 0.001 0.000 0.291 307 I C -1.798 174.313 176.117 -0.010 0.000 1.010 307 I CA -1.775 59.531 61.300 0.010 0.000 1.308 307 I CB 1.275 39.262 38.000 -0.022 0.000 1.400 307 I HN 0.282 nan 8.210 nan 0.000 0.488 308 P HA 0.000 nan 4.420 nan 0.000 0.216 308 P CA 0.000 63.068 63.100 -0.053 0.000 0.800 308 P CB 0.000 31.645 31.700 -0.091 0.000 0.726